3-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,3-benzoxazol-2-one

C13H10ClN3O2 — CID 80664476

IUPAC3-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,3-benzoxazol-2-one
SMILESCc1cc(Cl)nc(Cn2c(=O)oc3ccccc32)n1
InChIInChI=1S/C13H10ClN3O2/c1-8-6-11(14)16-12(15-8)7-17-9-4-2-3-5-10(9)19-13(17)18/h2-6H,7H2,1H3
InChIKeyPUZQIKLDHXGSJU-UHFFFAOYSA-N
MW275.70 g/mol
LogP2.39
Rot. Bonds2

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

3-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,3-benzoxazol-2-one (PubChem CID 80664476) has the molecular formula C13H10ClN3O2 and a molecular weight of 275.70 g/mol. Its IUPAC name is 3-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,3-benzoxazol-2-one
PubChem CID80664476
Molecular FormulaC13H10ClN3O2
Molecular Weight275.70 g/mol
Exact Mass275.05
IUPAC Name3-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,3-benzoxazol-2-one
SMILESCc1cc(Cl)nc(Cn2c(=O)oc3ccccc32)n1
InChIInChI=1S/C13H10ClN3O2/c1-8-6-11(14)16-12(15-8)7-17-9-4-2-3-5-10(9)19-13(17)18/h2-6H,7H2,1H3
InChIKeyPUZQIKLDHXGSJU-UHFFFAOYSA-N
XLogP2.39
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.70
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(6-chloropyridazin-3-yl)methyl]-1,3-benzoxazol-2-one
CID 104513870
3-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]-1,3-benzoxazol-2-one
CID 62188650
3-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-benzoxazol-2-one
CID 53210082
3-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-1,3-benzoxazol-2-one
CID 46990315
1-[(4-chloro-6-methylpyrimidin-2-yl)methyl]indazole
CID 80664136
3-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-benzoxazol-2-one
CID 114218084
3-[(2-chloro-3-pyridinyl)methyl]-1,3-benzoxazol-2-one
CID 62470052
3-[(2-amino-4-chlorophenyl)methyl]-1,3-benzoxazol-2-one
CID 62100918
3-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,3-benzoxazol-2-one
CID 17451250
2-[(4-chloro-6-methylpyrimidin-2-yl)methyl]pyridazin-3-one
CID 80664594
2-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-6-methylpyridazin-3-one
CID 80664851
3-[(2-bromo-5-methoxyphenyl)methyl]-1,3-benzoxazol-2-one
CID 65325780

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,3-benzoxazol-2-one (CID 80664476) is 3-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,3-benzoxazol-2-one is Cc1cc(Cl)nc(Cn2c(=O)oc3ccccc32)n1.
What is the InChIKey of 3-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,3-benzoxazol-2-one?
The InChIKey is PUZQIKLDHXGSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O2/c1-8-6-11(14)16-12(15-8)7-17-9-4-2-3-5-10(9)19-13(17)18/h2-6H,7H2,1H3.
What are the key properties of 3-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,3-benzoxazol-2-one?
3-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,3-benzoxazol-2-one has a molecular weight of 275.70 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 80664476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).