4,6-dichloro-2-methylsulfanylpyrimidine;methyl 6-aminopyridine-3-carboxylate;methyl 6-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyridine-3-carboxylate

C24H23Cl3N8O4S2 — CID 162048728

IUPAC4,6-dichloro-2-methylsulfanylpyrimidine;methyl 6-aminopyridine-3-carboxylate;methyl 6-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N)nc1.COC(=O)c1ccc(Nc2cc(Cl)nc(SC)n2)nc1.CSc1nc(Cl)cc(Cl)n1
InChIInChI=1S/C12H11ClN4O2S.C7H8N2O2.C5H4Cl2N2S/c1-19-11(18)7-3-4-9(14-6-7)16-10-5-8(13)15-12(17-10)20-2;1-11-7(10)5-2-3-6(8)9-4-5;1-10-5-8-3(6)2-4(7)9-5/h3-6H,1-2H3,(H,14,15,16,17);2-4H,1H3,(H2,8,9);2H,1H3
InChIKeyYYGKBGJVZFKYNB-UHFFFAOYSA-N
MW657.99 g/mol
LogP5.73
Rot. Bonds6

About 4,6-dichloro-2-methylsulfanylpyrimidine;methyl 6-aminopyridine-3-carboxylate;methyl 6-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyridine-3-carboxylate

4,6-dichloro-2-methylsulfanylpyrimidine;methyl 6-aminopyridine-3-carboxylate;methyl 6-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyridine-3-carboxylate (PubChem CID 162048728) has the molecular formula C24H23Cl3N8O4S2 and a molecular weight of 657.99 g/mol. Its IUPAC name is 4,6-dichloro-2-methylsulfanylpyrimidine;methyl 6-aminopyridine-3-carboxylate;methyl 6-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyridine-3-carboxylate.

Molecular Properties

Compound Name4,6-dichloro-2-methylsulfanylpyrimidine;methyl 6-aminopyridine-3-carboxylate;methyl 6-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyridine-3-carboxylate
PubChem CID162048728
Molecular FormulaC24H23Cl3N8O4S2
Molecular Weight657.99 g/mol
Exact Mass656.03
IUPAC Name4,6-dichloro-2-methylsulfanylpyrimidine;methyl 6-aminopyridine-3-carboxylate;methyl 6-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N)nc1.COC(=O)c1ccc(Nc2cc(Cl)nc(SC)n2)nc1.CSc1nc(Cl)cc(Cl)n1
InChIInChI=1S/C12H11ClN4O2S.C7H8N2O2.C5H4Cl2N2S/c1-19-11(18)7-3-4-9(14-6-7)16-10-5-8(13)15-12(17-10)20-2;1-11-7(10)5-2-3-6(8)9-4-5;1-10-5-8-3(6)2-4(7)9-5/h3-6H,1-2H3,(H,14,15,16,17);2-4H,1H3,(H2,8,9);2H,1H3
InChIKeyYYGKBGJVZFKYNB-UHFFFAOYSA-N
XLogP5.73
TPSA167.99 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500657.99
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 4,6-dichloro-2-methylsulfanylpyrimidine;methyl 6-aminopyridine-3-carboxylate;methyl 6-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 6-[(4-amino-6-chloro-pyrimidin-2-yl)sulfanylmethyl]pyridine-3-carboxylate
CID 492789
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
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
Methyl 2-[(4-amino-6-chloropyrimidin-2-yl)sulfanylmethyl]pyridine-3-carboxylate
CID 18800002
2-[5-Chloro-4-(deuterioamino)-6-(3-methoxycarbonylpyridin-1-ium-1-yl)pyrimidin-2-yl]sulfanylacetic acid
CID 59039657
[4-[2-[[4-(Deuterioamino)-6-(pyridine-3-carbonyloxy)-1,3,5-triazin-2-yl]oxy]-2-oxoethyl]sulfanyl-6-(methylamino)-1,3,5-triazin-2-yl] pyridine-3-carboxylate
CID 60074059
1-[4-[2-[[4-(3-Carboxypyridin-1-ium-1-yl)-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]acetyl]oxy-6-(deuterioamino)-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid
CID 60074066
Methyl pyridine-3-carboxylate;methyl 2-(pyridin-2-ylamino)pyridine-3-carboxylate
CID 69374815
Methyl 6-[[4-ethyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-3-carboxylate
CID 71234448
Ethyl 6-(6-chloro-2-(methylthio)pyrimidin-4-ylamino)nicotinate
CID 86679315
6-(6-Chloro-2-(methylthio)pyrimidin-4-ylamino)nicotinic acid
CID 86679317
6-(6-Chloro-3-pyridinyl)-1,3,5-triazine-2,4-diamine;methyl 6-chloropyridine-3-carboxylate
CID 88255936

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-2-methylsulfanylpyrimidine;methyl 6-aminopyridine-3-carboxylate;methyl 6-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyridine-3-carboxylate?
The IUPAC name of 4,6-dichloro-2-methylsulfanylpyrimidine;methyl 6-aminopyridine-3-carboxylate;methyl 6-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyridine-3-carboxylate (CID 162048728) is 4,6-dichloro-2-methylsulfanylpyrimidine;methyl 6-aminopyridine-3-carboxylate;methyl 6-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyridine-3-carboxylate.
What is the SMILES notation for 4,6-dichloro-2-methylsulfanylpyrimidine;methyl 6-aminopyridine-3-carboxylate;methyl 6-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyridine-3-carboxylate?
The canonical SMILES for 4,6-dichloro-2-methylsulfanylpyrimidine;methyl 6-aminopyridine-3-carboxylate;methyl 6-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyridine-3-carboxylate is COC(=O)c1ccc(N)nc1.COC(=O)c1ccc(Nc2cc(Cl)nc(SC)n2)nc1.CSc1nc(Cl)cc(Cl)n1.
What is the InChIKey of 4,6-dichloro-2-methylsulfanylpyrimidine;methyl 6-aminopyridine-3-carboxylate;methyl 6-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyridine-3-carboxylate?
The InChIKey is YYGKBGJVZFKYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O2S.C7H8N2O2.C5H4Cl2N2S/c1-19-11(18)7-3-4-9(14-6-7)16-10-5-8(13)15-12(17-10)20-2;1-11-7(10)5-2-3-6(8)9-4-5;1-10-5-8-3(6)2-4(7)9-5/h3-6H,1-2H3,(H,14,15,16,17);2-4H,1H3,(H2,8,9);2H,1H3.
What are the key properties of 4,6-dichloro-2-methylsulfanylpyrimidine;methyl 6-aminopyridine-3-carboxylate;methyl 6-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyridine-3-carboxylate?
4,6-dichloro-2-methylsulfanylpyrimidine;methyl 6-aminopyridine-3-carboxylate;methyl 6-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyridine-3-carboxylate has a molecular weight of 657.99 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-methylsulfanylpyrimidine;methyl 6-aminopyridine-3-carboxylate;methyl 6-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyridine-3-carboxylate is sourced from PubChem (CID 162048728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).