4-chloropyrimidin-2-amine;N-(4-chloropyrimidin-2-yl)pyridine-3-carboxamide;deuteriomethane;fluoromethane;methyl pyridine-3-carboxylate;4-[2-(sulfamoylamino)ethyl]piperidin-1-ium;N-[4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]pyrimidin-2-yl]pyridine-3-carboxamide;chloride

C47H66Cl3FN18O8S2 — CID 157299322

IUPAC4-chloropyrimidin-2-amine;N-(4-chloropyrimidin-2-yl)pyridine-3-carboxamide;deuteriomethane;fluoromethane;methyl pyridine-3-carboxylate;4-[2-(sulfamoylamino)ethyl]piperidin-1-ium;N-[4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]pyrimidin-2-yl]pyridine-3-carboxamide;chloride
SMILESCF.COC(=O)c1cccnc1.NS(=O)(=O)NCCC1CCN(c2ccnc(NC(=O)c3cccnc3)n2)CC1.NS(=O)(=O)NCCC1CC[NH2+]CC1.Nc1nccc(Cl)n1.O=C(Nc1nccc(Cl)n1)c1cccnc1.[2H]C.[Cl-]
InChIInChI=1S/C17H23N7O3S.C10H7ClN4O.C7H17N3O2S.C7H7NO2.C4H4ClN3.CH3F.CH4.ClH/c18-28(26,27)21-9-3-13-5-10-24(11-6-13)15-4-8-20-17(22-15)23-16(25)14-2-1-7-19-12-14;11-8-3-5-13-10(14-8)15-9(16)7-2-1-4-12-6-7;8-13(11,12)10-6-3-7-1-4-9-5-2-7;1-10-7(9)6-3-2-4-8-5-6;5-3-1-2-7-4(6)8-3;1-2;;/h1-2,4,7-8,12-13,21H,3,5-6,9-11H2,(H2,18,26,27)(H,20,22,23,25);1-6H,(H,13,14,15,16);7,9-10H,1-6H2,(H2,8,11,12);2-5H,1H3;1-2H,(H2,6,7,8);1H3;1H4;1H/i;;;;;;1D;
InChIKeyBVHKBAMCGAYABE-IDEIXCOCSA-N
MW1201.66 g/mol
LogP0.25
Rot. Bonds14

About 4-chloropyrimidin-2-amine;N-(4-chloropyrimidin-2-yl)pyridine-3-carboxamide;deuteriomethane;fluoromethane;methyl pyridine-3-carboxylate;4-[2-(sulfamoylamino)ethyl]piperidin-1-ium;N-[4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]pyrimidin-2-yl]pyridine-3-carboxamide;chloride

4-chloropyrimidin-2-amine;N-(4-chloropyrimidin-2-yl)pyridine-3-carboxamide;deuteriomethane;fluoromethane;methyl pyridine-3-carboxylate;4-[2-(sulfamoylamino)ethyl]piperidin-1-ium;N-[4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]pyrimidin-2-yl]pyridine-3-carboxamide;chloride (PubChem CID 157299322) has the molecular formula C47H66Cl3FN18O8S2 and a molecular weight of 1201.66 g/mol. Its IUPAC name is 4-chloropyrimidin-2-amine;N-(4-chloropyrimidin-2-yl)pyridine-3-carboxamide;deuteriomethane;fluoromethane;methyl pyridine-3-carboxylate;4-[2-(sulfamoylamino)ethyl]piperidin-1-ium;N-[4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]pyrimidin-2-yl]pyridine-3-carboxamide;chloride.

Molecular Properties

Compound Name4-chloropyrimidin-2-amine;N-(4-chloropyrimidin-2-yl)pyridine-3-carboxamide;deuteriomethane;fluoromethane;methyl pyridine-3-carboxylate;4-[2-(sulfamoylamino)ethyl]piperidin-1-ium;N-[4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]pyrimidin-2-yl]pyridine-3-carboxamide;chloride
PubChem CID157299322
Molecular FormulaC47H66Cl3FN18O8S2
Molecular Weight1201.66 g/mol
Exact Mass1199.39
IUPAC Name4-chloropyrimidin-2-amine;N-(4-chloropyrimidin-2-yl)pyridine-3-carboxamide;deuteriomethane;fluoromethane;methyl pyridine-3-carboxylate;4-[2-(sulfamoylamino)ethyl]piperidin-1-ium;N-[4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]pyrimidin-2-yl]pyridine-3-carboxamide;chloride
SMILESCF.COC(=O)c1cccnc1.NS(=O)(=O)NCCC1CCN(c2ccnc(NC(=O)c3cccnc3)n2)CC1.NS(=O)(=O)NCCC1CC[NH2+]CC1.Nc1nccc(Cl)n1.O=C(Nc1nccc(Cl)n1)c1cccnc1.[2H]C.[Cl-]
InChIInChI=1S/C17H23N7O3S.C10H7ClN4O.C7H17N3O2S.C7H7NO2.C4H4ClN3.CH3F.CH4.ClH/c18-28(26,27)21-9-3-13-5-10-24(11-6-13)15-4-8-20-17(22-15)23-16(25)14-2-1-7-19-12-14;11-8-3-5-13-10(14-8)15-9(16)7-2-1-4-12-6-7;8-13(11,12)10-6-3-7-1-4-9-5-2-7;1-10-7(9)6-3-2-4-8-5-6;5-3-1-2-7-4(6)8-3;1-2;;/h1-2,4,7-8,12-13,21H,3,5-6,9-11H2,(H2,18,26,27)(H,20,22,23,25);1-6H,(H,13,14,15,16);7,9-10H,1-6H2,(H2,8,11,12);2-5H,1H3;1-2H,(H2,6,7,8);1H3;1H4;1H/i;;;;;;1D;
InChIKeyBVHKBAMCGAYABE-IDEIXCOCSA-N
XLogP0.25
TPSA390.76 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001201.66
LogP ≤ 50.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Analyze 4-chloropyrimidin-2-amine;N-(4-chloropyrimidin-2-yl)pyridine-3-carboxamide;deuteriomethane;fluoromethane;methyl pyridine-3-carboxylate;4-[2-(sulfamoylamino)ethyl]piperidin-1-ium;N-[4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]pyrimidin-2-yl]pyridine-3-carboxamide;chloride with MolForge

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Related Compounds

6-[[6-[(4-Chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate
CID 157185311
Methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]amino]pyridine-3-carboxylate;methyl 6-[6-[(4-chlorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]imino-1-hydroxypyridine-3-carboxylate;methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate;methyl 6-[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]imino-1-hydroxypyridine-3-carboxylate
CID 159475678
3-[4-(3-Aminopropoxy)butoxy]propan-1-amine;6-[[6-[3-[4-(3-aminopropoxy)butoxy]propylamino]-2-methylsulfanylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid;6-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyridine-3-carboxylic acid;4,6-dichloro-2-methylsulfanylpyrimidine;ethyl 6-aminopyridine-3-carboxylate;ethyl 6-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyridine-3-carboxylate;methane;5-methylsulfanyl-12,17-dioxa-2,4,6,8,21,25-hexazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one;5-methylsulfonyl-12,17-dioxa-2,4,6,8,21,25-hexazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one;5-(2,2,2-trifluoroethoxy)-12,17-dioxa-2,4,6,8,21,25-hexazatricyclo[21.2.2.13,7]octacosa-1(25),3,5,7(28),23,26-hexaen-22-one
CID 160739029
Bis(methyl 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylate);methyl 6-[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]imino-1-hydroxypyridine-3-carboxylate
CID 161221542
6-Chloro-4-(ethylamino)pyridine-3-carbaldehyde;[6-chloro-4-(ethylamino)-3-pyridinyl]methanol;7-chloro-1-ethyl-1,6-naphthyridin-2-one;ethanamine;ethyl 6-chloro-4-(ethylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;1-ethyl-7-[(5-fluoro-2-pyridinyl)amino]-1,6-naphthyridin-2-one;5-fluoropyridin-2-amine
CID 157183753
4-Chloro-2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidine;methyl 4-aminopyridine-3-carboxylate;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-ethylpyrimidin-4-yl]amino]pyridine-3-carboxylate
CID 158129749
6-(ethylcarbamoylamino)-N-phenyl-4-(pyridin-3-ylamino)pyridine-3-carboxamide;ethyl 4-chloro-6-(ethylcarbamoylamino)pyridine-3-carboxylate;ethyl 6-(ethylcarbamoylamino)-4-(pyridin-3-ylamino)pyridine-3-carboxylate
CID 158367468
4-Chloro-2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidine;deuterio(fluoro)methane;methyl 4-aminopyridine-3-carboxylate;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-ethylpyrimidin-4-yl]amino]pyridine-3-carboxylate
CID 158408039
N-[4-chloro-2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-7-yl]-N',N'-dimethylethane-1,2-diamine;methyl 4-[[2-(5-chloro-2-fluorophenyl)-7-[2-(dimethylamino)ethylamino]pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
CID 158414235
4-[[2-(5-Chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid;methanol;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate
CID 158687933
tert-butyl N-[(3-chloro-4-pyridinyl)methyl]-N-(5-formyl-2-pyridinyl)carbamate;3-chloropyridine-4-carbaldehyde;6-[(3-chloro-4-pyridinyl)methylamino]pyridine-3-carbaldehyde;[6-[(3-chloro-4-pyridinyl)methylamino]-3-pyridinyl]methanol;methyl 6-aminopyridine-3-carboxylate;methyl 6-[(3-chloro-4-pyridinyl)methylamino]pyridine-3-carboxylate
CID 159057954
tert-butyl N-[(3-chloro-4-pyridinyl)methyl]-N-(5-formyl-2-pyridinyl)carbamate;4-chloropyridine-3-carbaldehyde;6-[(3-chloro-4-pyridinyl)methylamino]pyridine-3-carbaldehyde;[6-[(3-chloro-4-pyridinyl)methylamino]-3-pyridinyl]methanol;methyl 6-aminopyridine-3-carboxylate;methyl 6-[(3-chloro-4-pyridinyl)methylamino]pyridine-3-carboxylate
CID 159106702

Frequently Asked Questions

What is the IUPAC name of 4-chloropyrimidin-2-amine;N-(4-chloropyrimidin-2-yl)pyridine-3-carboxamide;deuteriomethane;fluoromethane;methyl pyridine-3-carboxylate;4-[2-(sulfamoylamino)ethyl]piperidin-1-ium;N-[4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]pyrimidin-2-yl]pyridine-3-carboxamide;chloride?
The IUPAC name of 4-chloropyrimidin-2-amine;N-(4-chloropyrimidin-2-yl)pyridine-3-carboxamide;deuteriomethane;fluoromethane;methyl pyridine-3-carboxylate;4-[2-(sulfamoylamino)ethyl]piperidin-1-ium;N-[4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]pyrimidin-2-yl]pyridine-3-carboxamide;chloride (CID 157299322) is 4-chloropyrimidin-2-amine;N-(4-chloropyrimidin-2-yl)pyridine-3-carboxamide;deuteriomethane;fluoromethane;methyl pyridine-3-carboxylate;4-[2-(sulfamoylamino)ethyl]piperidin-1-ium;N-[4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]pyrimidin-2-yl]pyridine-3-carboxamide;chloride.
What is the SMILES notation for 4-chloropyrimidin-2-amine;N-(4-chloropyrimidin-2-yl)pyridine-3-carboxamide;deuteriomethane;fluoromethane;methyl pyridine-3-carboxylate;4-[2-(sulfamoylamino)ethyl]piperidin-1-ium;N-[4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]pyrimidin-2-yl]pyridine-3-carboxamide;chloride?
The canonical SMILES for 4-chloropyrimidin-2-amine;N-(4-chloropyrimidin-2-yl)pyridine-3-carboxamide;deuteriomethane;fluoromethane;methyl pyridine-3-carboxylate;4-[2-(sulfamoylamino)ethyl]piperidin-1-ium;N-[4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]pyrimidin-2-yl]pyridine-3-carboxamide;chloride is CF.COC(=O)c1cccnc1.NS(=O)(=O)NCCC1CCN(c2ccnc(NC(=O)c3cccnc3)n2)CC1.NS(=O)(=O)NCCC1CC[NH2+]CC1.Nc1nccc(Cl)n1.O=C(Nc1nccc(Cl)n1)c1cccnc1.[2H]C.[Cl-].
What is the InChIKey of 4-chloropyrimidin-2-amine;N-(4-chloropyrimidin-2-yl)pyridine-3-carboxamide;deuteriomethane;fluoromethane;methyl pyridine-3-carboxylate;4-[2-(sulfamoylamino)ethyl]piperidin-1-ium;N-[4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]pyrimidin-2-yl]pyridine-3-carboxamide;chloride?
The InChIKey is BVHKBAMCGAYABE-IDEIXCOCSA-N. The full InChI is InChI=1S/C17H23N7O3S.C10H7ClN4O.C7H17N3O2S.C7H7NO2.C4H4ClN3.CH3F.CH4.ClH/c18-28(26,27)21-9-3-13-5-10-24(11-6-13)15-4-8-20-17(22-15)23-16(25)14-2-1-7-19-12-14;11-8-3-5-13-10(14-8)15-9(16)7-2-1-4-12-6-7;8-13(11,12)10-6-3-7-1-4-9-5-2-7;1-10-7(9)6-3-2-4-8-5-6;5-3-1-2-7-4(6)8-3;1-2;;/h1-2,4,7-8,12-13,21H,3,5-6,9-11H2,(H2,18,26,27)(H,20,22,23,25);1-6H,(H,13,14,15,16);7,9-10H,1-6H2,(H2,8,11,12);2-5H,1H3;1-2H,(H2,6,7,8);1H3;1H4;1H/i;;;;;;1D;.
What are the key properties of 4-chloropyrimidin-2-amine;N-(4-chloropyrimidin-2-yl)pyridine-3-carboxamide;deuteriomethane;fluoromethane;methyl pyridine-3-carboxylate;4-[2-(sulfamoylamino)ethyl]piperidin-1-ium;N-[4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]pyrimidin-2-yl]pyridine-3-carboxamide;chloride?
4-chloropyrimidin-2-amine;N-(4-chloropyrimidin-2-yl)pyridine-3-carboxamide;deuteriomethane;fluoromethane;methyl pyridine-3-carboxylate;4-[2-(sulfamoylamino)ethyl]piperidin-1-ium;N-[4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]pyrimidin-2-yl]pyridine-3-carboxamide;chloride has a molecular weight of 1201.66 g/mol, XLogP of 0.25, 14 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloropyrimidin-2-amine;N-(4-chloropyrimidin-2-yl)pyridine-3-carboxamide;deuteriomethane;fluoromethane;methyl pyridine-3-carboxylate;4-[2-(sulfamoylamino)ethyl]piperidin-1-ium;N-[4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]pyrimidin-2-yl]pyridine-3-carboxamide;chloride is sourced from PubChem (CID 157299322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).