4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine

C17H20N6O3S — CID 53475763

IUPAC4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(S(C)(=O)=O)cc1Nc1nccc(Nc2n[nH]c(C)c2C)n1
InChIInChI=1S/C17H20N6O3S/c1-10-11(2)22-23-16(10)20-15-7-8-18-17(21-15)19-13-9-12(27(4,24)25)5-6-14(13)26-3/h5-9H,1-4H3,(H3,18,19,20,21,22,23)
InChIKeyVNOOWPIRJRZZLT-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.72
Rot. Bonds6

About 4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine

4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 53475763) has the molecular formula C17H20N6O3S and a molecular weight of 388.45 g/mol. Its IUPAC name is 4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID53475763
Molecular FormulaC17H20N6O3S
Molecular Weight388.45 g/mol
Exact Mass388.13
IUPAC Name4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(S(C)(=O)=O)cc1Nc1nccc(Nc2n[nH]c(C)c2C)n1
InChIInChI=1S/C17H20N6O3S/c1-10-11(2)22-23-16(10)20-15-7-8-18-17(21-15)19-13-9-12(27(4,24)25)5-6-14(13)26-3/h5-9H,1-4H3,(H3,18,19,20,21,22,23)
InChIKeyVNOOWPIRJRZZLT-UHFFFAOYSA-N
XLogP2.72
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71224801
4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(5-methoxy-2-methyl-3-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71233362
7-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 53475772
N-[3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide
CID 71225292
4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(4-fluoro-3-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 53475872
3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 53475873
2-[3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]sulfonylethanol
CID 53477229
4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71233489
4-N-(2,4-dimethoxyphenyl)-2-N-(2-methoxy-5-methylphenyl)pyrimidine-2,4-diamine
CID 112905061
2-N-(5-chloro-2-methoxyphenyl)-4-N-(5-chloro-2-methylphenyl)pyrimidine-2,4-diamine
CID 112903920
4-N-(5-chloro-2-methoxyphenyl)-2-N-(4-chloro-2-methylphenyl)pyrimidine-2,4-diamine
CID 112904018
2-N-(2,5-dimethoxyphenyl)-4-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine
CID 112903194

Frequently Asked Questions

What is the IUPAC name of 4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine (CID 53475763) is 4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine is COc1ccc(S(C)(=O)=O)cc1Nc1nccc(Nc2n[nH]c(C)c2C)n1.
What is the InChIKey of 4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is VNOOWPIRJRZZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3S/c1-10-11(2)22-23-16(10)20-15-7-8-18-17(21-15)19-13-9-12(27(4,24)25)5-6-14(13)26-3/h5-9H,1-4H3,(H3,18,19,20,21,22,23).
What are the key properties of 4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine?
4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 388.45 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 53475763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).