6-N-(5-chloro-2-methoxyphenyl)-4-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4,6-diamine

C16H19ClN4O3S — CID 112874528

IUPAC6-N-(5-chloro-2-methoxyphenyl)-4-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4,6-diamine
SMILESCOc1ccc(Cl)cc1Nc1cc(NC2CCS(=O)(=O)C2)nc(C)n1
InChIInChI=1S/C16H19ClN4O3S/c1-10-18-15(20-12-5-6-25(22,23)9-12)8-16(19-10)21-13-7-11(17)3-4-14(13)24-2/h3-4,7-8,12H,5-6,9H2,1-2H3,(H2,18,19,20,21)
InChIKeyHQICXVFNCMGLRG-UHFFFAOYSA-N
MW382.87 g/mol
LogP2.79
Rot. Bonds5

About 6-N-(5-chloro-2-methoxyphenyl)-4-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4,6-diamine

6-N-(5-chloro-2-methoxyphenyl)-4-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4,6-diamine (PubChem CID 112874528) has the molecular formula C16H19ClN4O3S and a molecular weight of 382.87 g/mol. Its IUPAC name is 6-N-(5-chloro-2-methoxyphenyl)-4-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(5-chloro-2-methoxyphenyl)-4-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4,6-diamine
PubChem CID112874528
Molecular FormulaC16H19ClN4O3S
Molecular Weight382.87 g/mol
Exact Mass382.09
IUPAC Name6-N-(5-chloro-2-methoxyphenyl)-4-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4,6-diamine
SMILESCOc1ccc(Cl)cc1Nc1cc(NC2CCS(=O)(=O)C2)nc(C)n1
InChIInChI=1S/C16H19ClN4O3S/c1-10-18-15(20-12-5-6-25(22,23)9-12)8-16(19-10)21-13-7-11(17)3-4-14(13)24-2/h3-4,7-8,12H,5-6,9H2,1-2H3,(H2,18,19,20,21)
InChIKeyHQICXVFNCMGLRG-UHFFFAOYSA-N
XLogP2.79
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-N-(5-chloro-2-methoxyphenyl)-4-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4,6-diamine with MolForge

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Related Compounds

6-N-(5-chloro-2-methoxyphenyl)-4-N-cyclopropyl-2-methylpyrimidine-4,6-diamine
CID 112867563
6-N-(5-chloro-2-methoxyphenyl)-4-N-cyclohexyl-2-methylpyrimidine-4,6-diamine
CID 112869079
6-N-(5-chloro-2-methoxyphenyl)-4-N-cycloheptyl-2-methylpyrimidine-4,6-diamine
CID 112876038
N-(5-chloro-2-methoxyphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyridazine-3-carboxamide
CID 109122802
6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 112862041
6-(5-chloro-2-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)pyridine-3-carboxamide
CID 109159378
4-N-(5-chloro-2-methoxyphenyl)-6-N-ethyl-2-methylpyrimidine-4,6-diamine
CID 80762755
4-N-(5-chloro-2-methoxyphenyl)-2-methyl-6-N-phenylpyrimidine-4,6-diamine
CID 112876894
2-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
CID 112921741
N-(5-chloro-2-methoxyphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-5-carboxamide
CID 109260898
4-N-(1,1-dioxothiolan-3-yl)-6-N-[(4-methoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 112872908
4-N-(5-chloro-2-methoxyphenyl)-6-N-(4-fluorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112877874

Frequently Asked Questions

What is the IUPAC name of 6-N-(5-chloro-2-methoxyphenyl)-4-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-(5-chloro-2-methoxyphenyl)-4-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4,6-diamine (CID 112874528) is 6-N-(5-chloro-2-methoxyphenyl)-4-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(5-chloro-2-methoxyphenyl)-4-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(5-chloro-2-methoxyphenyl)-4-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4,6-diamine is COc1ccc(Cl)cc1Nc1cc(NC2CCS(=O)(=O)C2)nc(C)n1.
What is the InChIKey of 6-N-(5-chloro-2-methoxyphenyl)-4-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4,6-diamine?
The InChIKey is HQICXVFNCMGLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O3S/c1-10-18-15(20-12-5-6-25(22,23)9-12)8-16(19-10)21-13-7-11(17)3-4-14(13)24-2/h3-4,7-8,12H,5-6,9H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 6-N-(5-chloro-2-methoxyphenyl)-4-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4,6-diamine?
6-N-(5-chloro-2-methoxyphenyl)-4-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4,6-diamine has a molecular weight of 382.87 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(5-chloro-2-methoxyphenyl)-4-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 112874528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).