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

C16H19ClN4O2S — CID 112896206

IUPAC4-N-(4-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
SMILESCc1cc(Cl)ccc1Nc1ccnc(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C16H19ClN4O2S/c1-11-9-12(17)3-4-14(11)19-15-5-7-18-16(20-15)21(2)13-6-8-24(22,23)10-13/h3-5,7,9,13H,6,8,10H2,1-2H3,(H,18,19,20)
InChIKeyODQOPMBZLQWMRS-UHFFFAOYSA-N
MW366.87 g/mol
LogP2.81
Rot. Bonds4

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

4-N-(4-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine (PubChem CID 112896206) has the molecular formula C16H19ClN4O2S and a molecular weight of 366.87 g/mol. Its IUPAC name is 4-N-(4-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
PubChem CID112896206
Molecular FormulaC16H19ClN4O2S
Molecular Weight366.87 g/mol
Exact Mass366.09
IUPAC Name4-N-(4-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
SMILESCc1cc(Cl)ccc1Nc1ccnc(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C16H19ClN4O2S/c1-11-9-12(17)3-4-14(11)19-15-5-7-18-16(20-15)21(2)13-6-8-24(22,23)10-13/h3-5,7,9,13H,6,8,10H2,1-2H3,(H,18,19,20)
InChIKeyODQOPMBZLQWMRS-UHFFFAOYSA-N
XLogP2.81
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.87
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-N-(3-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112896204
4-N-(2,3-dichlorophenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112896247
N-(4-chloro-2-methylphenyl)-4-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-2-carboxamide
CID 109215100
4-N-(3-chloro-4-methoxyphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112896210
2-N-(1,1-dioxothiolan-3-yl)-4-N-(2-ethoxyphenyl)-2-N-methylpyrimidine-2,4-diamine
CID 112896213
4-N-(4-tert-butylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112896200
4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113193805
2-(5-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide
CID 109173431
methyl 3-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoate
CID 112896229
4-N-butan-2-yl-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112883515
N-(2,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109309308
2-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112889987

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine (CID 112896206) is 4-N-(4-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine is Cc1cc(Cl)ccc1Nc1ccnc(N(C)C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 4-N-(4-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine?
The InChIKey is ODQOPMBZLQWMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O2S/c1-11-9-12(17)3-4-14(11)19-15-5-7-18-16(20-15)21(2)13-6-8-24(22,23)10-13/h3-5,7,9,13H,6,8,10H2,1-2H3,(H,18,19,20).
What are the key properties of 4-N-(4-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine?
4-N-(4-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine has a molecular weight of 366.87 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112896206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).