6-acetyl-2-chloro-8-cyclopentylpyrimido[5,4-b][1,4]oxazin-7-one

C13H14ClN3O3 — CID 137497327

IUPAC6-acetyl-2-chloro-8-cyclopentylpyrimido[5,4-b][1,4]oxazin-7-one
SMILESCC(=O)C1Oc2cnc(Cl)nc2N(C2CCCC2)C1=O
InChIInChI=1S/C13H14ClN3O3/c1-7(18)10-12(19)17(8-4-2-3-5-8)11-9(20-10)6-15-13(14)16-11/h6,8,10H,2-5H2,1H3
InChIKeyNTEGDNVBVRIZIX-UHFFFAOYSA-N
MW295.73 g/mol
LogP1.76
Rot. Bonds2

About 6-acetyl-2-chloro-8-cyclopentylpyrimido[5,4-b][1,4]oxazin-7-one

6-acetyl-2-chloro-8-cyclopentylpyrimido[5,4-b][1,4]oxazin-7-one (PubChem CID 137497327) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is 6-acetyl-2-chloro-8-cyclopentylpyrimido[5,4-b][1,4]oxazin-7-one.

Molecular Properties

Compound Name6-acetyl-2-chloro-8-cyclopentylpyrimido[5,4-b][1,4]oxazin-7-one
PubChem CID137497327
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Name6-acetyl-2-chloro-8-cyclopentylpyrimido[5,4-b][1,4]oxazin-7-one
SMILESCC(=O)C1Oc2cnc(Cl)nc2N(C2CCCC2)C1=O
InChIInChI=1S/C13H14ClN3O3/c1-7(18)10-12(19)17(8-4-2-3-5-8)11-9(20-10)6-15-13(14)16-11/h6,8,10H,2-5H2,1H3
InChIKeyNTEGDNVBVRIZIX-UHFFFAOYSA-N
XLogP1.76
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-chloro-7-cyclopentyl-N,N-dimethyl-5,6-dihydropyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 129292962
7-chloro-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one
CID 25241864
1-(2,5-dichloropyrimidin-4-yl)-N-methylpiperidine-2-carboxamide
CID 79632083
2-chloro-9-cyclopentyl-7,7-dimethyl-5,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one
CID 58154012
(6aS)-2-chloro-5-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one
CID 91827947
2-chloro-8-cyclopentyl-5,7-dimethyl-6-methylidene-7H-pteridine
CID 123734885
(7S)-2-chloro-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-7-ol
CID 126590838
2-chloro-9-cyclopentyl-7-ethyl-7-fluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 58214903
(7R)-2-chloro-8-cyclopentyl-7-cyclopropyl-5-methyl-6,7-dihydropteridine-6-carbaldehyde
CID 174565816
2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 58315427
6-benzoyl-2-chloro-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 163366195
(7R)-2-chloro-7-ethyl-5-methyl-8-(oxan-4-yl)-7H-pteridin-6-one
CID 58405475

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-chloro-8-cyclopentylpyrimido[5,4-b][1,4]oxazin-7-one?
The IUPAC name of 6-acetyl-2-chloro-8-cyclopentylpyrimido[5,4-b][1,4]oxazin-7-one (CID 137497327) is 6-acetyl-2-chloro-8-cyclopentylpyrimido[5,4-b][1,4]oxazin-7-one.
What is the SMILES notation for 6-acetyl-2-chloro-8-cyclopentylpyrimido[5,4-b][1,4]oxazin-7-one?
The canonical SMILES for 6-acetyl-2-chloro-8-cyclopentylpyrimido[5,4-b][1,4]oxazin-7-one is CC(=O)C1Oc2cnc(Cl)nc2N(C2CCCC2)C1=O.
What is the InChIKey of 6-acetyl-2-chloro-8-cyclopentylpyrimido[5,4-b][1,4]oxazin-7-one?
The InChIKey is NTEGDNVBVRIZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3/c1-7(18)10-12(19)17(8-4-2-3-5-8)11-9(20-10)6-15-13(14)16-11/h6,8,10H,2-5H2,1H3.
What are the key properties of 6-acetyl-2-chloro-8-cyclopentylpyrimido[5,4-b][1,4]oxazin-7-one?
6-acetyl-2-chloro-8-cyclopentylpyrimido[5,4-b][1,4]oxazin-7-one has a molecular weight of 295.73 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-chloro-8-cyclopentylpyrimido[5,4-b][1,4]oxazin-7-one is sourced from PubChem (CID 137497327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).