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

C18H22N6O3S — CID 53475773

IUPAC4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(5-ethylsulfonyl-2-methoxyphenyl)pyrimidine-2,4-diamine
SMILESCCS(=O)(=O)c1ccc(OC)c(Nc2nccc(Nc3n[nH]c(C)c3C)n2)c1
InChIInChI=1S/C18H22N6O3S/c1-5-28(25,26)13-6-7-15(27-4)14(10-13)20-18-19-9-8-16(22-18)21-17-11(2)12(3)23-24-17/h6-10H,5H2,1-4H3,(H3,19,20,21,22,23,24)
InChIKeyKCOYIIBUVYGQBZ-UHFFFAOYSA-N
MW402.48 g/mol
LogP3.11
Rot. Bonds7

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

4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(5-ethylsulfonyl-2-methoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 53475773) has the molecular formula C18H22N6O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is 4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(5-ethylsulfonyl-2-methoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(5-ethylsulfonyl-2-methoxyphenyl)pyrimidine-2,4-diamine
PubChem CID53475773
Molecular FormulaC18H22N6O3S
Molecular Weight402.48 g/mol
Exact Mass402.15
IUPAC Name4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(5-ethylsulfonyl-2-methoxyphenyl)pyrimidine-2,4-diamine
SMILESCCS(=O)(=O)c1ccc(OC)c(Nc2nccc(Nc3n[nH]c(C)c3C)n2)c1
InChIInChI=1S/C18H22N6O3S/c1-5-28(25,26)13-6-7-15(27-4)14(10-13)20-18-19-9-8-16(22-18)21-17-11(2)12(3)23-24-17/h6-10H,5H2,1-4H3,(H3,19,20,21,22,23,24)
InChIKeyKCOYIIBUVYGQBZ-UHFFFAOYSA-N
XLogP3.11
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(5-ethylsulfonyl-2-methoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(5-ethylsulfonyl-2-methoxyphenyl)pyrimidine-2,4-diamine (CID 53475773) is 4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(5-ethylsulfonyl-2-methoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(5-ethylsulfonyl-2-methoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(5-ethylsulfonyl-2-methoxyphenyl)pyrimidine-2,4-diamine is CCS(=O)(=O)c1ccc(OC)c(Nc2nccc(Nc3n[nH]c(C)c3C)n2)c1.
What is the InChIKey of 4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(5-ethylsulfonyl-2-methoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is KCOYIIBUVYGQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3S/c1-5-28(25,26)13-6-7-15(27-4)14(10-13)20-18-19-9-8-16(22-18)21-17-11(2)12(3)23-24-17/h6-10H,5H2,1-4H3,(H3,19,20,21,22,23,24).
What are the key properties of 4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(5-ethylsulfonyl-2-methoxyphenyl)pyrimidine-2,4-diamine?
4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(5-ethylsulfonyl-2-methoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 402.48 g/mol, XLogP of 3.11, 7 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-(5-ethylsulfonyl-2-methoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 53475773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).