2-(1,3-benzoxazol-2-ylamino)-4-(methoxymethyl)-1H-pyrimidin-6-one

C13H12N4O3 — CID 135426496

IUPAC2-(1,3-benzoxazol-2-ylamino)-4-(methoxymethyl)-1H-pyrimidin-6-one
SMILESCOCc1cc(=O)[nH]c(Nc2nc3ccccc3o2)n1
InChIInChI=1S/C13H12N4O3/c1-19-7-8-6-11(18)16-12(14-8)17-13-15-9-4-2-3-5-10(9)20-13/h2-6H,7H2,1H3,(H2,14,15,16,17,18)
InChIKeyLMCQRYZQZNPWBX-UHFFFAOYSA-N
MW272.26 g/mol
LogP1.80
Rot. Bonds4

About 2-(1,3-benzoxazol-2-ylamino)-4-(methoxymethyl)-1H-pyrimidin-6-one

2-(1,3-benzoxazol-2-ylamino)-4-(methoxymethyl)-1H-pyrimidin-6-one (PubChem CID 135426496) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-(methoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-4-(methoxymethyl)-1H-pyrimidin-6-one
PubChem CID135426496
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-4-(methoxymethyl)-1H-pyrimidin-6-one
SMILESCOCc1cc(=O)[nH]c(Nc2nc3ccccc3o2)n1
InChIInChI=1S/C13H12N4O3/c1-19-7-8-6-11(18)16-12(14-8)17-13-15-9-4-2-3-5-10(9)20-13/h2-6H,7H2,1H3,(H2,14,15,16,17,18)
InChIKeyLMCQRYZQZNPWBX-UHFFFAOYSA-N
XLogP1.80
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(methoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(methoxymethyl)-1H-pyrimidin-6-one (CID 135426496) is 2-(1,3-benzoxazol-2-ylamino)-4-(methoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-4-(methoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-4-(methoxymethyl)-1H-pyrimidin-6-one is COCc1cc(=O)[nH]c(Nc2nc3ccccc3o2)n1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-4-(methoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is LMCQRYZQZNPWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-19-7-8-6-11(18)16-12(14-8)17-13-15-9-4-2-3-5-10(9)20-13/h2-6H,7H2,1H3,(H2,14,15,16,17,18).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-4-(methoxymethyl)-1H-pyrimidin-6-one?
2-(1,3-benzoxazol-2-ylamino)-4-(methoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 272.26 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylamino)-4-(methoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135426496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).