6-[2-(hydroxymethyl)-6-methylpyrimidin-4-yl]-3H-1,3-benzoxazol-2-one

C13H11N3O3 — CID 116893854

IUPAC6-[2-(hydroxymethyl)-6-methylpyrimidin-4-yl]-3H-1,3-benzoxazol-2-one
SMILESCc1cc(-c2ccc3[nH]c(=O)oc3c2)nc(CO)n1
InChIInChI=1S/C13H11N3O3/c1-7-4-10(15-12(6-17)14-7)8-2-3-9-11(5-8)19-13(18)16-9/h2-5,17H,6H2,1H3,(H,16,18)
InChIKeyNPMNAVUWVRBXLW-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.38
Rot. Bonds2

About 6-[2-(hydroxymethyl)-6-methylpyrimidin-4-yl]-3H-1,3-benzoxazol-2-one

6-[2-(hydroxymethyl)-6-methylpyrimidin-4-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 116893854) has the molecular formula C13H11N3O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 6-[2-(hydroxymethyl)-6-methylpyrimidin-4-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[2-(hydroxymethyl)-6-methylpyrimidin-4-yl]-3H-1,3-benzoxazol-2-one
PubChem CID116893854
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC Name6-[2-(hydroxymethyl)-6-methylpyrimidin-4-yl]-3H-1,3-benzoxazol-2-one
SMILESCc1cc(-c2ccc3[nH]c(=O)oc3c2)nc(CO)n1
InChIInChI=1S/C13H11N3O3/c1-7-4-10(15-12(6-17)14-7)8-2-3-9-11(5-8)19-13(18)16-9/h2-5,17H,6H2,1H3,(H,16,18)
InChIKeyNPMNAVUWVRBXLW-UHFFFAOYSA-N
XLogP1.38
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one
CID 17456976
5-[2-(aminomethyl)-6-methylpyrimidin-4-yl]-1,3-dihydrobenzimidazol-2-one
CID 116892348
6-(2-amino-1,3-thiazol-4-yl)-3H-1,3-benzoxazol-2-one
CID 22693688
6-[2-(methylamino)-1,3-oxazol-4-yl]-3H-1,3-benzoxazol-2-one
CID 116832547
6-[2-[(4-methoxyphenyl)methyl]-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one
CID 84567419
3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1H-pyrazole-5-carbaldehyde
CID 84761476
6-(6-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)-3H-1,3-benzoxazol-2-one
CID 83779516
[4-(4-ethoxyphenyl)-6-methylpyrimidin-2-yl]methanol
CID 116893816
5-[2-(2-oxopropyl)pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one
CID 116901601
4-(2-oxo-3H-1,3-benzoxazol-6-yl)benzoic acid
CID 22730479
6-(2-methylpyrazol-3-yl)-3H-1,3-benzoxazol-2-one
CID 116869188
3-methyl-N-[[4-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-thiazol-2-yl]methyl]butanamide
CID 110350957

Frequently Asked Questions

What is the IUPAC name of 6-[2-(hydroxymethyl)-6-methylpyrimidin-4-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[2-(hydroxymethyl)-6-methylpyrimidin-4-yl]-3H-1,3-benzoxazol-2-one (CID 116893854) is 6-[2-(hydroxymethyl)-6-methylpyrimidin-4-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[2-(hydroxymethyl)-6-methylpyrimidin-4-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[2-(hydroxymethyl)-6-methylpyrimidin-4-yl]-3H-1,3-benzoxazol-2-one is Cc1cc(-c2ccc3[nH]c(=O)oc3c2)nc(CO)n1.
What is the InChIKey of 6-[2-(hydroxymethyl)-6-methylpyrimidin-4-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is NPMNAVUWVRBXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3/c1-7-4-10(15-12(6-17)14-7)8-2-3-9-11(5-8)19-13(18)16-9/h2-5,17H,6H2,1H3,(H,16,18).
What are the key properties of 6-[2-(hydroxymethyl)-6-methylpyrimidin-4-yl]-3H-1,3-benzoxazol-2-one?
6-[2-(hydroxymethyl)-6-methylpyrimidin-4-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 257.25 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(hydroxymethyl)-6-methylpyrimidin-4-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116893854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).