tert-butyl 4-(2-amino-3-nitro-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(2,3-diamino-4-pyridinyl)piperazine-1-carboxylate;4-chloropyridin-2-amine;4-chloropyridine-2-carboxamide;methanol;methyl 4-chloropyridine-2-carboxylate;pyridine-2-carboxylic acid;thionyl dichloride

C53H69Cl5N16O13S — CID 162229038

IUPACtert-butyl 4-(2-amino-3-nitro-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(2,3-diamino-4-pyridinyl)piperazine-1-carboxylate;4-chloropyridin-2-amine;4-chloropyridine-2-carboxamide;methanol;methyl 4-chloropyridine-2-carboxylate;pyridine-2-carboxylic acid;thionyl dichloride
SMILESCC(C)(C)OC(=O)N1CCN(c2ccnc(N)c2N)CC1.CC(C)(C)OC(=O)N1CCN(c2ccnc(N)c2[N+](=O)[O-])CC1.CO.COC(=O)c1cc(Cl)ccn1.NC(=O)c1cc(Cl)ccn1.Nc1cc(Cl)ccn1.O=C(O)c1ccccn1.O=S(Cl)Cl
InChIInChI=1S/C14H21N5O4.C14H23N5O2.C7H6ClNO2.C6H5ClN2O.C6H5NO2.C5H5ClN2.CH4O.Cl2OS/c1-14(2,3)23-13(20)18-8-6-17(7-9-18)10-4-5-16-12(15)11(10)19(21)22;1-14(2,3)21-13(20)19-8-6-18(7-9-19)10-4-5-17-12(16)11(10)15;1-11-7(10)6-4-5(8)2-3-9-6;7-4-1-2-9-5(3-4)6(8)10;8-6(9)5-3-1-2-4-7-5;6-4-1-2-8-5(7)3-4;1-2;1-4(2)3/h4-5H,6-9H2,1-3H3,(H2,15,16);4-5H,6-9,15H2,1-3H3,(H2,16,17);2-4H,1H3;1-3H,(H2,8,10);1-4H,(H,8,9);1-3H,(H2,7,8);2H,1H3;
InChIKeyZVDVCRPNFLLTNK-UHFFFAOYSA-N
MW1347.57 g/mol
LogP8.04
Rot. Bonds6

About tert-butyl 4-(2-amino-3-nitro-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(2,3-diamino-4-pyridinyl)piperazine-1-carboxylate;4-chloropyridin-2-amine;4-chloropyridine-2-carboxamide;methanol;methyl 4-chloropyridine-2-carboxylate;pyridine-2-carboxylic acid;thionyl dichloride

tert-butyl 4-(2-amino-3-nitro-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(2,3-diamino-4-pyridinyl)piperazine-1-carboxylate;4-chloropyridin-2-amine;4-chloropyridine-2-carboxamide;methanol;methyl 4-chloropyridine-2-carboxylate;pyridine-2-carboxylic acid;thionyl dichloride (PubChem CID 162229038) has the molecular formula C53H69Cl5N16O13S and a molecular weight of 1347.57 g/mol. Its IUPAC name is tert-butyl 4-(2-amino-3-nitro-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(2,3-diamino-4-pyridinyl)piperazine-1-carboxylate;4-chloropyridin-2-amine;4-chloropyridine-2-carboxamide;methanol;methyl 4-chloropyridine-2-carboxylate;pyridine-2-carboxylic acid;thionyl dichloride.

Molecular Properties

Compound Nametert-butyl 4-(2-amino-3-nitro-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(2,3-diamino-4-pyridinyl)piperazine-1-carboxylate;4-chloropyridin-2-amine;4-chloropyridine-2-carboxamide;methanol;methyl 4-chloropyridine-2-carboxylate;pyridine-2-carboxylic acid;thionyl dichloride
PubChem CID162229038
Molecular FormulaC53H69Cl5N16O13S
Molecular Weight1347.57 g/mol
Exact Mass1344.34
IUPAC Nametert-butyl 4-(2-amino-3-nitro-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(2,3-diamino-4-pyridinyl)piperazine-1-carboxylate;4-chloropyridin-2-amine;4-chloropyridine-2-carboxamide;methanol;methyl 4-chloropyridine-2-carboxylate;pyridine-2-carboxylic acid;thionyl dichloride
SMILESCC(C)(C)OC(=O)N1CCN(c2ccnc(N)c2N)CC1.CC(C)(C)OC(=O)N1CCN(c2ccnc(N)c2[N+](=O)[O-])CC1.CO.COC(=O)c1cc(Cl)ccn1.NC(=O)c1cc(Cl)ccn1.Nc1cc(Cl)ccn1.O=C(O)c1ccccn1.O=S(Cl)Cl
InChIInChI=1S/C14H21N5O4.C14H23N5O2.C7H6ClNO2.C6H5ClN2O.C6H5NO2.C5H5ClN2.CH4O.Cl2OS/c1-14(2,3)23-13(20)18-8-6-17(7-9-18)10-4-5-16-12(15)11(10)19(21)22;1-14(2,3)21-13(20)19-8-6-18(7-9-19)10-4-5-17-12(16)11(10)15;1-11-7(10)6-4-5(8)2-3-9-6;7-4-1-2-9-5(3-4)6(8)10;8-6(9)5-3-1-2-4-7-5;6-4-1-2-8-5(7)3-4;1-2;1-4(2)3/h4-5H,6-9H2,1-3H3,(H2,15,16);4-5H,6-9,15H2,1-3H3,(H2,16,17);2-4H,1H3;1-3H,(H2,8,10);1-4H,(H,8,9);1-3H,(H2,7,8);2H,1H3;
InChIKeyZVDVCRPNFLLTNK-UHFFFAOYSA-N
XLogP8.04
TPSA434.11 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds6
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001347.57
LogP ≤ 58.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-(2-amino-3-nitro-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(2,3-diamino-4-pyridinyl)piperazine-1-carboxylate;4-chloropyridin-2-amine;4-chloropyridine-2-carboxamide;methanol;methyl 4-chloropyridine-2-carboxylate;pyridine-2-carboxylic acid;thionyl dichloride with MolForge

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Related Compounds

tert-butyl N-(4-chloro-2-pyridinyl)carbamate;4-chloropyridin-2-amine;4-chloropyridin-1-ium-2-carboxylic acid;methyl 4-chloropyridine-2-carboxylate;methyl 3-hydroxy-8-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate;4-morpholin-4-ylpyridin-2-amine;pyridine-2-carboxylic acid;thionyl dichloride;chloride
CID 162164222

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-amino-3-nitro-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(2,3-diamino-4-pyridinyl)piperazine-1-carboxylate;4-chloropyridin-2-amine;4-chloropyridine-2-carboxamide;methanol;methyl 4-chloropyridine-2-carboxylate;pyridine-2-carboxylic acid;thionyl dichloride?
The IUPAC name of tert-butyl 4-(2-amino-3-nitro-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(2,3-diamino-4-pyridinyl)piperazine-1-carboxylate;4-chloropyridin-2-amine;4-chloropyridine-2-carboxamide;methanol;methyl 4-chloropyridine-2-carboxylate;pyridine-2-carboxylic acid;thionyl dichloride (CID 162229038) is tert-butyl 4-(2-amino-3-nitro-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(2,3-diamino-4-pyridinyl)piperazine-1-carboxylate;4-chloropyridin-2-amine;4-chloropyridine-2-carboxamide;methanol;methyl 4-chloropyridine-2-carboxylate;pyridine-2-carboxylic acid;thionyl dichloride.
What is the SMILES notation for tert-butyl 4-(2-amino-3-nitro-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(2,3-diamino-4-pyridinyl)piperazine-1-carboxylate;4-chloropyridin-2-amine;4-chloropyridine-2-carboxamide;methanol;methyl 4-chloropyridine-2-carboxylate;pyridine-2-carboxylic acid;thionyl dichloride?
The canonical SMILES for tert-butyl 4-(2-amino-3-nitro-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(2,3-diamino-4-pyridinyl)piperazine-1-carboxylate;4-chloropyridin-2-amine;4-chloropyridine-2-carboxamide;methanol;methyl 4-chloropyridine-2-carboxylate;pyridine-2-carboxylic acid;thionyl dichloride is CC(C)(C)OC(=O)N1CCN(c2ccnc(N)c2N)CC1.CC(C)(C)OC(=O)N1CCN(c2ccnc(N)c2[N+](=O)[O-])CC1.CO.COC(=O)c1cc(Cl)ccn1.NC(=O)c1cc(Cl)ccn1.Nc1cc(Cl)ccn1.O=C(O)c1ccccn1.O=S(Cl)Cl.
What is the InChIKey of tert-butyl 4-(2-amino-3-nitro-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(2,3-diamino-4-pyridinyl)piperazine-1-carboxylate;4-chloropyridin-2-amine;4-chloropyridine-2-carboxamide;methanol;methyl 4-chloropyridine-2-carboxylate;pyridine-2-carboxylic acid;thionyl dichloride?
The InChIKey is ZVDVCRPNFLLTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O4.C14H23N5O2.C7H6ClNO2.C6H5ClN2O.C6H5NO2.C5H5ClN2.CH4O.Cl2OS/c1-14(2,3)23-13(20)18-8-6-17(7-9-18)10-4-5-16-12(15)11(10)19(21)22;1-14(2,3)21-13(20)19-8-6-18(7-9-19)10-4-5-17-12(16)11(10)15;1-11-7(10)6-4-5(8)2-3-9-6;7-4-1-2-9-5(3-4)6(8)10;8-6(9)5-3-1-2-4-7-5;6-4-1-2-8-5(7)3-4;1-2;1-4(2)3/h4-5H,6-9H2,1-3H3,(H2,15,16);4-5H,6-9,15H2,1-3H3,(H2,16,17);2-4H,1H3;1-3H,(H2,8,10);1-4H,(H,8,9);1-3H,(H2,7,8);2H,1H3;.
What are the key properties of tert-butyl 4-(2-amino-3-nitro-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(2,3-diamino-4-pyridinyl)piperazine-1-carboxylate;4-chloropyridin-2-amine;4-chloropyridine-2-carboxamide;methanol;methyl 4-chloropyridine-2-carboxylate;pyridine-2-carboxylic acid;thionyl dichloride?
tert-butyl 4-(2-amino-3-nitro-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(2,3-diamino-4-pyridinyl)piperazine-1-carboxylate;4-chloropyridin-2-amine;4-chloropyridine-2-carboxamide;methanol;methyl 4-chloropyridine-2-carboxylate;pyridine-2-carboxylic acid;thionyl dichloride has a molecular weight of 1347.57 g/mol, XLogP of 8.04, 6 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-amino-3-nitro-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(2,3-diamino-4-pyridinyl)piperazine-1-carboxylate;4-chloropyridin-2-amine;4-chloropyridine-2-carboxamide;methanol;methyl 4-chloropyridine-2-carboxylate;pyridine-2-carboxylic acid;thionyl dichloride is sourced from PubChem (CID 162229038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).