4-N-(3-chloro-1H-indol-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine

C19H16ClN5O2S — CID 52946934

IUPAC4-N-(3-chloro-1H-indol-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4c(Cl)c[nH]c34)n2)c1
InChIInChI=1S/C19H16ClN5O2S/c1-28(26,27)13-5-2-4-12(10-13)23-19-21-9-8-17(25-19)24-16-7-3-6-14-15(20)11-22-18(14)16/h2-11,22H,1H3,(H2,21,23,24,25)
InChIKeyUJVWNWYEQRTGBS-UHFFFAOYSA-N
MW413.89 g/mol
LogP4.50
Rot. Bonds5

About 4-N-(3-chloro-1H-indol-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine

4-N-(3-chloro-1H-indol-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 52946934) has the molecular formula C19H16ClN5O2S and a molecular weight of 413.89 g/mol. Its IUPAC name is 4-N-(3-chloro-1H-indol-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-1H-indol-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID52946934
Molecular FormulaC19H16ClN5O2S
Molecular Weight413.89 g/mol
Exact Mass413.07
IUPAC Name4-N-(3-chloro-1H-indol-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4c(Cl)c[nH]c34)n2)c1
InChIInChI=1S/C19H16ClN5O2S/c1-28(26,27)13-5-2-4-12(10-13)23-19-21-9-8-17(25-19)24-16-7-3-6-14-15(20)11-22-18(14)16/h2-11,22H,1H3,(H2,21,23,24,25)
InChIKeyUJVWNWYEQRTGBS-UHFFFAOYSA-N
XLogP4.50
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-1H-indol-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-chloro-1H-indol-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine (CID 52946934) is 4-N-(3-chloro-1H-indol-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-chloro-1H-indol-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-chloro-1H-indol-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine is CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4c(Cl)c[nH]c34)n2)c1.
What is the InChIKey of 4-N-(3-chloro-1H-indol-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is UJVWNWYEQRTGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O2S/c1-28(26,27)13-5-2-4-12(10-13)23-19-21-9-8-17(25-19)24-16-7-3-6-14-15(20)11-22-18(14)16/h2-11,22H,1H3,(H2,21,23,24,25).
What are the key properties of 4-N-(3-chloro-1H-indol-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
4-N-(3-chloro-1H-indol-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 413.89 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-1H-indol-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 52946934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).