6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine

C16H19ClN4O3S — CID 112862041

IUPAC6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
SMILESCOc1cc(Cl)c(C)cc1Nc1cc(NC2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C16H19ClN4O3S/c1-10-5-13(14(24-2)6-12(10)17)21-16-7-15(18-9-19-16)20-11-3-4-25(22,23)8-11/h5-7,9,11H,3-4,8H2,1-2H3,(H2,18,19,20,21)
InChIKeyNCPCGJMUUBIYKD-UHFFFAOYSA-N
MW382.87 g/mol
LogP2.79
Rot. Bonds5

About 6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine

6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine (PubChem CID 112862041) has the molecular formula C16H19ClN4O3S and a molecular weight of 382.87 g/mol. Its IUPAC name is 6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
PubChem CID112862041
Molecular FormulaC16H19ClN4O3S
Molecular Weight382.87 g/mol
Exact Mass382.09
IUPAC Name6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
SMILESCOc1cc(Cl)c(C)cc1Nc1cc(NC2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C16H19ClN4O3S/c1-10-5-13(14(24-2)6-12(10)17)21-16-7-15(18-9-19-16)20-11-3-4-25(22,23)8-11/h5-7,9,11H,3-4,8H2,1-2H3,(H2,18,19,20,21)
InChIKeyNCPCGJMUUBIYKD-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-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine with MolForge

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Related Compounds

6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine
CID 112862154
6-N-(5-chloro-2-methoxyphenyl)-4-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4,6-diamine
CID 112874528
6-N-(2-bromo-4-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 112862022
4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112861969
N-(1,1-dioxothiolan-3-yl)-6-hydrazinylpyrimidin-4-amine
CID 80932975
4-N-(1,1-dioxothiolan-3-yl)-6-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112861482
N-(2-chloro-4,6-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyrimidine-4-carboxamide
CID 109351769
N-(1,1-dioxothiolan-3-yl)-6-ethoxypyrimidin-4-amine
CID 66327551
4-N-(1,1-dioxothiolan-3-yl)-6-N-(3-methoxypropyl)pyrimidine-4,6-diamine
CID 112856867
6-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 112862012
4-N-(1,1-dioxothiolan-3-yl)-6-N-[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860206
4-N-(1,1-dioxothiolan-3-yl)-6-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 112862028

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine (CID 112862041) is 6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine is COc1cc(Cl)c(C)cc1Nc1cc(NC2CCS(=O)(=O)C2)ncn1.
What is the InChIKey of 6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine?
The InChIKey is NCPCGJMUUBIYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O3S/c1-10-5-13(14(24-2)6-12(10)17)21-16-7-15(18-9-19-16)20-11-3-4-25(22,23)8-11/h5-7,9,11H,3-4,8H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine?
6-N-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-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-(4-chloro-2-methoxy-5-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 112862041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).