2-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

C11H13ClN4O2 — CID 137009890

IUPAC2-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESO=C1CCC2CN(c3nc[nH]c(=O)c3Cl)CCN12
InChIInChI=1S/C11H13ClN4O2/c12-9-10(13-6-14-11(9)18)15-3-4-16-7(5-15)1-2-8(16)17/h6-7H,1-5H2,(H,13,14,18)
InChIKeyQGTOSTWLLHHIGB-UHFFFAOYSA-N
MW268.70 g/mol
LogP0.23
Rot. Bonds1

About 2-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

2-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (PubChem CID 137009890) has the molecular formula C11H13ClN4O2 and a molecular weight of 268.70 g/mol. Its IUPAC name is 2-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name2-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
PubChem CID137009890
Molecular FormulaC11H13ClN4O2
Molecular Weight268.70 g/mol
Exact Mass268.07
IUPAC Name2-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESO=C1CCC2CN(c3nc[nH]c(=O)c3Cl)CCN12
InChIInChI=1S/C11H13ClN4O2/c12-9-10(13-6-14-11(9)18)15-3-4-16-7(5-15)1-2-8(16)17/h6-7H,1-5H2,(H,13,14,18)
InChIKeyQGTOSTWLLHHIGB-UHFFFAOYSA-N
XLogP0.23
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 136687961
2-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 136958053
1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 136970799
1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-N-methylpyrrolidine-2-carboxamide
CID 136971074
5-chloro-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1H-pyrimidin-6-one
CID 136971422
5-chloro-4-[(2-oxopiperidin-3-yl)amino]-1H-pyrimidin-6-one
CID 136975253
5-chloro-4-[(6-oxopiperidin-3-yl)amino]-1H-pyrimidin-6-one
CID 136975710
5-chloro-4-[(5-oxopyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136975921
5-chloro-4-[(1-methyl-6-oxopiperidin-3-yl)amino]-1H-pyrimidin-6-one
CID 136976007
3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]piperidine-2,6-dione
CID 136976207
3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-1-methylpiperidine-2,6-dione
CID 136976215
5-chloro-4-[2-(piperazine-1-carbonyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136977674

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The IUPAC name of 2-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (CID 137009890) is 2-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.
What is the SMILES notation for 2-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The canonical SMILES for 2-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is O=C1CCC2CN(c3nc[nH]c(=O)c3Cl)CCN12.
What is the InChIKey of 2-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The InChIKey is QGTOSTWLLHHIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O2/c12-9-10(13-6-14-11(9)18)15-3-4-16-7(5-15)1-2-8(16)17/h6-7H,1-5H2,(H,13,14,18).
What are the key properties of 2-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
2-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one has a molecular weight of 268.70 g/mol, XLogP of 0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is sourced from PubChem (CID 137009890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).