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

C18H23ClN4O2S — CID 112923135

IUPAC4-N-(5-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-6-methylpyrimidine-2,4-diamine
SMILESCCN(c1nc(C)cc(Nc2cc(Cl)ccc2C)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H23ClN4O2S/c1-4-23(15-7-8-26(24,25)11-15)18-20-13(3)9-17(22-18)21-16-10-14(19)6-5-12(16)2/h5-6,9-10,15H,4,7-8,11H2,1-3H3,(H,20,21,22)
InChIKeyVCICZXZXYPSFNL-UHFFFAOYSA-N
MW394.93 g/mol
LogP3.50
Rot. Bonds5

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

4-N-(5-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-6-methylpyrimidine-2,4-diamine (PubChem CID 112923135) has the molecular formula C18H23ClN4O2S and a molecular weight of 394.93 g/mol. Its IUPAC name is 4-N-(5-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(5-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-6-methylpyrimidine-2,4-diamine
PubChem CID112923135
Molecular FormulaC18H23ClN4O2S
Molecular Weight394.93 g/mol
Exact Mass394.12
IUPAC Name4-N-(5-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-6-methylpyrimidine-2,4-diamine
SMILESCCN(c1nc(C)cc(Nc2cc(Cl)ccc2C)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H23ClN4O2S/c1-4-23(15-7-8-26(24,25)11-15)18-20-13(3)9-17(22-18)21-16-10-14(19)6-5-12(16)2/h5-6,9-10,15H,4,7-8,11H2,1-3H3,(H,20,21,22)
InChIKeyVCICZXZXYPSFNL-UHFFFAOYSA-N
XLogP3.50
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.93
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 112923073
6-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine
CID 112862806
3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112956789
2-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
CID 112921741
2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918189
4-N-(4-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112896206
6-N-(3-chlorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-methylpyrimidine-4,6-diamine
CID 112875162
2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N,6-dimethyl-4-N-phenylpyrimidine-2,4-diamine
CID 112923113
4-N-(3,4-difluorophenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 112897727
2-(5-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide
CID 109173431
4-N-[2-(3-chlorophenyl)ethyl]-2-N-(1,1-dioxothiolan-3-yl)-2-N,6-dimethylpyrimidine-2,4-diamine
CID 112922013
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109331910

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(5-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-6-methylpyrimidine-2,4-diamine (CID 112923135) is 4-N-(5-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(5-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(5-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-6-methylpyrimidine-2,4-diamine is CCN(c1nc(C)cc(Nc2cc(Cl)ccc2C)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-N-(5-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-6-methylpyrimidine-2,4-diamine?
The InChIKey is VCICZXZXYPSFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O2S/c1-4-23(15-7-8-26(24,25)11-15)18-20-13(3)9-17(22-18)21-16-10-14(19)6-5-12(16)2/h5-6,9-10,15H,4,7-8,11H2,1-3H3,(H,20,21,22).
What are the key properties of 4-N-(5-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-6-methylpyrimidine-2,4-diamine?
4-N-(5-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-6-methylpyrimidine-2,4-diamine has a molecular weight of 394.93 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112923135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).