4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxyphenyl)-4-N,6-dimethylpyrimidine-2,4-diamine

C17H22N4O3S — CID 112921966

IUPAC4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxyphenyl)-4-N,6-dimethylpyrimidine-2,4-diamine
SMILESCOc1cccc(Nc2nc(C)cc(N(C)C3CCS(=O)(=O)C3)n2)c1
InChIInChI=1S/C17H22N4O3S/c1-12-9-16(21(2)14-7-8-25(22,23)11-14)20-17(18-12)19-13-5-4-6-15(10-13)24-3/h4-6,9-10,14H,7-8,11H2,1-3H3,(H,18,19,20)
InChIKeyJZPPHTFMHXVHJV-UHFFFAOYSA-N
MW362.46 g/mol
LogP2.16
Rot. Bonds5

About 4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxyphenyl)-4-N,6-dimethylpyrimidine-2,4-diamine

4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxyphenyl)-4-N,6-dimethylpyrimidine-2,4-diamine (PubChem CID 112921966) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxyphenyl)-4-N,6-dimethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxyphenyl)-4-N,6-dimethylpyrimidine-2,4-diamine
PubChem CID112921966
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxyphenyl)-4-N,6-dimethylpyrimidine-2,4-diamine
SMILESCOc1cccc(Nc2nc(C)cc(N(C)C3CCS(=O)(=O)C3)n2)c1
InChIInChI=1S/C17H22N4O3S/c1-12-9-16(21(2)14-7-8-25(22,23)11-14)20-17(18-12)19-13-5-4-6-15(10-13)24-3/h4-6,9-10,14H,7-8,11H2,1-3H3,(H,18,19,20)
InChIKeyJZPPHTFMHXVHJV-UHFFFAOYSA-N
XLogP2.16
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxyphenyl)-4-N,6-dimethylpyrimidine-2,4-diamine with MolForge

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Related Compounds

4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine
CID 112896117
2-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N,6-dimethylpyrimidine-2,4-diamine
CID 112921983
N-[4-[[4-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112921979
4-[[4-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112921992
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 112923047
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)pyrimidine-4-carboxamide
CID 109309331
2-N,4-N-bis(1,1-dioxothiolan-3-yl)-2-N,4-N,6-trimethylpyrimidine-2,4-diamine
CID 112921910
5-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)pyridine-2-carboxamide
CID 109193321
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)acetamide
CID 51182938
1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-methoxyphenyl)thiourea
CID 8600073
5-N-(1,1-dioxothiolan-3-yl)-3-N-(4-fluorophenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955136
5-N-(1,1-dioxothiolan-3-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112954892

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxyphenyl)-4-N,6-dimethylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxyphenyl)-4-N,6-dimethylpyrimidine-2,4-diamine (CID 112921966) is 4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxyphenyl)-4-N,6-dimethylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxyphenyl)-4-N,6-dimethylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxyphenyl)-4-N,6-dimethylpyrimidine-2,4-diamine is COc1cccc(Nc2nc(C)cc(N(C)C3CCS(=O)(=O)C3)n2)c1.
What is the InChIKey of 4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxyphenyl)-4-N,6-dimethylpyrimidine-2,4-diamine?
The InChIKey is JZPPHTFMHXVHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-12-9-16(21(2)14-7-8-25(22,23)11-14)20-17(18-12)19-13-5-4-6-15(10-13)24-3/h4-6,9-10,14H,7-8,11H2,1-3H3,(H,18,19,20).
What are the key properties of 4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxyphenyl)-4-N,6-dimethylpyrimidine-2,4-diamine?
4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxyphenyl)-4-N,6-dimethylpyrimidine-2,4-diamine has a molecular weight of 362.46 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxyphenyl)-4-N,6-dimethylpyrimidine-2,4-diamine is sourced from PubChem (CID 112921966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).