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

C16H19ClN4O2S — CID 112921852

IUPAC4-N-(3-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2cccc(Cl)c2C)nc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C16H19ClN4O2S/c1-10-8-15(20-14-5-3-4-13(17)11(14)2)21-16(18-10)19-12-6-7-24(22,23)9-12/h3-5,8,12H,6-7,9H2,1-2H3,(H2,18,19,20,21)
InChIKeyVZYKXZTURAFFCP-UHFFFAOYSA-N
MW366.87 g/mol
LogP3.09
Rot. Bonds4

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

4-N-(3-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine (PubChem CID 112921852) has the molecular formula C16H19ClN4O2S and a molecular weight of 366.87 g/mol. Its IUPAC name is 4-N-(3-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
PubChem CID112921852
Molecular FormulaC16H19ClN4O2S
Molecular Weight366.87 g/mol
Exact Mass366.09
IUPAC Name4-N-(3-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2cccc(Cl)c2C)nc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C16H19ClN4O2S/c1-10-8-15(20-14-5-3-4-13(17)11(14)2)21-16(18-10)19-12-6-7-24(22,23)9-12/h3-5,8,12H,6-7,9H2,1-2H3,(H2,18,19,20,21)
InChIKeyVZYKXZTURAFFCP-UHFFFAOYSA-N
XLogP3.09
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.87
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 112921824
2-N-(1,1-dioxothiolan-3-yl)-4-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112921839
2-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112907115
2-N-(1,1-dioxothiolan-3-yl)-6-methyl-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine
CID 112921909
2-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
CID 112921741
4-N-(1,1-dioxothiolan-3-yl)-2-N-(2-ethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112921724
N-(1,1-dioxothiolan-3-yl)-2-hydrazinyl-6-methylpyrimidin-4-amine
CID 80932792
N-(3-chloro-2-methylphenyl)-1,1-dioxothian-4-amine
CID 43511461
4-N-(3-chloro-2-methylphenyl)-2-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 80762805
N-[3-[[4-[(1,1-dioxothiolan-3-yl)amino]-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112921765
2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
CID 112915649
4-N-(1,1-dioxothiolan-3-yl)-6-methyl-2-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine
CID 112921797

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine (CID 112921852) is 4-N-(3-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine is Cc1cc(Nc2cccc(Cl)c2C)nc(NC2CCS(=O)(=O)C2)n1.
What is the InChIKey of 4-N-(3-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine?
The InChIKey is VZYKXZTURAFFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O2S/c1-10-8-15(20-14-5-3-4-13(17)11(14)2)21-16(18-10)19-12-6-7-24(22,23)9-12/h3-5,8,12H,6-7,9H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 4-N-(3-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine?
4-N-(3-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine has a molecular weight of 366.87 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112921852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).