2,4-diamino-6-(6-hydroxy-3-methyl-1,2-benzoxazol-7-yl)pyrimidine-5-carbonitrile

C13H10N6O2 — CID 169398394

IUPAC2,4-diamino-6-(6-hydroxy-3-methyl-1,2-benzoxazol-7-yl)pyrimidine-5-carbonitrile
SMILESCc1noc2c(-c3nc(N)nc(N)c3C#N)c(O)ccc12
InChIInChI=1S/C13H10N6O2/c1-5-6-2-3-8(20)9(11(6)21-19-5)10-7(4-14)12(15)18-13(16)17-10/h2-3,20H,1H3,(H4,15,16,17,18)
InChIKeyBVCAIJOSQLCZNL-UHFFFAOYSA-N
MW282.26 g/mol
LogP1.33
Rot. Bonds1

About 2,4-diamino-6-(6-hydroxy-3-methyl-1,2-benzoxazol-7-yl)pyrimidine-5-carbonitrile

2,4-diamino-6-(6-hydroxy-3-methyl-1,2-benzoxazol-7-yl)pyrimidine-5-carbonitrile (PubChem CID 169398394) has the molecular formula C13H10N6O2 and a molecular weight of 282.26 g/mol. Its IUPAC name is 2,4-diamino-6-(6-hydroxy-3-methyl-1,2-benzoxazol-7-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-(6-hydroxy-3-methyl-1,2-benzoxazol-7-yl)pyrimidine-5-carbonitrile
PubChem CID169398394
Molecular FormulaC13H10N6O2
Molecular Weight282.26 g/mol
Exact Mass282.09
IUPAC Name2,4-diamino-6-(6-hydroxy-3-methyl-1,2-benzoxazol-7-yl)pyrimidine-5-carbonitrile
SMILESCc1noc2c(-c3nc(N)nc(N)c3C#N)c(O)ccc12
InChIInChI=1S/C13H10N6O2/c1-5-6-2-3-8(20)9(11(6)21-19-5)10-7(4-14)12(15)18-13(16)17-10/h2-3,20H,1H3,(H4,15,16,17,18)
InChIKeyBVCAIJOSQLCZNL-UHFFFAOYSA-N
XLogP1.33
TPSA147.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-(6-hydroxy-3-methyl-1,2-benzoxazol-7-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-(6-hydroxy-3-methyl-1,2-benzoxazol-7-yl)pyrimidine-5-carbonitrile (CID 169398394) is 2,4-diamino-6-(6-hydroxy-3-methyl-1,2-benzoxazol-7-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-(6-hydroxy-3-methyl-1,2-benzoxazol-7-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-(6-hydroxy-3-methyl-1,2-benzoxazol-7-yl)pyrimidine-5-carbonitrile is Cc1noc2c(-c3nc(N)nc(N)c3C#N)c(O)ccc12.
What is the InChIKey of 2,4-diamino-6-(6-hydroxy-3-methyl-1,2-benzoxazol-7-yl)pyrimidine-5-carbonitrile?
The InChIKey is BVCAIJOSQLCZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N6O2/c1-5-6-2-3-8(20)9(11(6)21-19-5)10-7(4-14)12(15)18-13(16)17-10/h2-3,20H,1H3,(H4,15,16,17,18).
What are the key properties of 2,4-diamino-6-(6-hydroxy-3-methyl-1,2-benzoxazol-7-yl)pyrimidine-5-carbonitrile?
2,4-diamino-6-(6-hydroxy-3-methyl-1,2-benzoxazol-7-yl)pyrimidine-5-carbonitrile has a molecular weight of 282.26 g/mol, XLogP of 1.33, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-(6-hydroxy-3-methyl-1,2-benzoxazol-7-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 169398394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).