4-N-(3-chloro-4-methoxyphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine

C17H21ClN4O3S — CID 112897694

IUPAC4-N-(3-chloro-4-methoxyphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
SMILESCCN(c1nccc(Nc2ccc(OC)c(Cl)c2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21ClN4O3S/c1-3-22(13-7-9-26(23,24)11-13)17-19-8-6-16(21-17)20-12-4-5-15(25-2)14(18)10-12/h4-6,8,10,13H,3,7,9,11H2,1-2H3,(H,19,20,21)
InChIKeyAZTHBWMHYNCWKN-UHFFFAOYSA-N
MW396.90 g/mol
LogP2.90
Rot. Bonds6

About 4-N-(3-chloro-4-methoxyphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine

4-N-(3-chloro-4-methoxyphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine (PubChem CID 112897694) has the molecular formula C17H21ClN4O3S and a molecular weight of 396.90 g/mol. Its IUPAC name is 4-N-(3-chloro-4-methoxyphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-methoxyphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
PubChem CID112897694
Molecular FormulaC17H21ClN4O3S
Molecular Weight396.90 g/mol
Exact Mass396.10
IUPAC Name4-N-(3-chloro-4-methoxyphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
SMILESCCN(c1nccc(Nc2ccc(OC)c(Cl)c2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21ClN4O3S/c1-3-22(13-7-9-26(23,24)11-13)17-19-8-6-16(21-17)20-12-4-5-15(25-2)14(18)10-12/h4-6,8,10,13H,3,7,9,11H2,1-2H3,(H,19,20,21)
InChIKeyAZTHBWMHYNCWKN-UHFFFAOYSA-N
XLogP2.90
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(3-chloro-4-methoxyphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 112896210
4-N-(3,4-difluorophenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 112897727
2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-(4-ethylphenyl)pyrimidine-2,4-diamine
CID 112897673
4-N-(2,6-diethylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 112897679
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109310101
4-N-cycloheptyl-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 112897653
2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 112897612
2-N-(1,1-dioxothiolan-3-yl)-2-N-ethyl-4-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 112890540
5-N-(2,5-dimethoxyphenyl)-3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-1,2,4-triazine-3,5-diamine
CID 112956833
methyl 4-[[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112956842
5-N-(3,4-dimethoxyphenyl)-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955270
3-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-5-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112956825

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-methoxyphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-chloro-4-methoxyphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine (CID 112897694) is 4-N-(3-chloro-4-methoxyphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-methoxyphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-chloro-4-methoxyphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine is CCN(c1nccc(Nc2ccc(OC)c(Cl)c2)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-N-(3-chloro-4-methoxyphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine?
The InChIKey is AZTHBWMHYNCWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O3S/c1-3-22(13-7-9-26(23,24)11-13)17-19-8-6-16(21-17)20-12-4-5-15(25-2)14(18)10-12/h4-6,8,10,13H,3,7,9,11H2,1-2H3,(H,19,20,21).
What are the key properties of 4-N-(3-chloro-4-methoxyphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine?
4-N-(3-chloro-4-methoxyphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine has a molecular weight of 396.90 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-methoxyphenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 112897694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).