4-N-(1,3-benzoxazol-4-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine

C18H15N5O3S — CID 52945646

IUPAC4-N-(1,3-benzoxazol-4-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4ocnc34)n2)c1
InChIInChI=1S/C18H15N5O3S/c1-27(24,25)13-5-2-4-12(10-13)21-18-19-9-8-16(23-18)22-14-6-3-7-15-17(14)20-11-26-15/h2-11H,1H3,(H2,19,21,22,23)
InChIKeyOLKHEIVNVLUUAG-UHFFFAOYSA-N
MW381.42 g/mol
LogP3.51
Rot. Bonds5

About 4-N-(1,3-benzoxazol-4-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine

4-N-(1,3-benzoxazol-4-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 52945646) has the molecular formula C18H15N5O3S and a molecular weight of 381.42 g/mol. Its IUPAC name is 4-N-(1,3-benzoxazol-4-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzoxazol-4-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID52945646
Molecular FormulaC18H15N5O3S
Molecular Weight381.42 g/mol
Exact Mass381.09
IUPAC Name4-N-(1,3-benzoxazol-4-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4ocnc34)n2)c1
InChIInChI=1S/C18H15N5O3S/c1-27(24,25)13-5-2-4-12(10-13)21-18-19-9-8-16(23-18)22-14-6-3-7-15-17(14)20-11-26-15/h2-11H,1H3,(H2,19,21,22,23)
InChIKeyOLKHEIVNVLUUAG-UHFFFAOYSA-N
XLogP3.51
TPSA110.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzoxazol-4-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzoxazol-4-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine (CID 52945646) is 4-N-(1,3-benzoxazol-4-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzoxazol-4-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzoxazol-4-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine is CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4ocnc34)n2)c1.
What is the InChIKey of 4-N-(1,3-benzoxazol-4-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is OLKHEIVNVLUUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3S/c1-27(24,25)13-5-2-4-12(10-13)21-18-19-9-8-16(23-18)22-14-6-3-7-15-17(14)20-11-26-15/h2-11H,1H3,(H2,19,21,22,23).
What are the key properties of 4-N-(1,3-benzoxazol-4-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
4-N-(1,3-benzoxazol-4-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 381.42 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzoxazol-4-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 52945646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).