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

C12H17ClN4O — CID 136971422

IUPAC5-chloro-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1H-pyrimidin-6-one
SMILESCC1CN2CCCC2CN1c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C12H17ClN4O/c1-8-5-16-4-2-3-9(16)6-17(8)11-10(13)12(18)15-7-14-11/h7-9H,2-6H2,1H3,(H,14,15,18)
InChIKeyNBMMCEGWFBVFHT-UHFFFAOYSA-N
MW268.75 g/mol
LogP1.10
Rot. Bonds1

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

5-chloro-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1H-pyrimidin-6-one (PubChem CID 136971422) has the molecular formula C12H17ClN4O and a molecular weight of 268.75 g/mol. Its IUPAC name is 5-chloro-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1H-pyrimidin-6-one
PubChem CID136971422
Molecular FormulaC12H17ClN4O
Molecular Weight268.75 g/mol
Exact Mass268.11
IUPAC Name5-chloro-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1H-pyrimidin-6-one
SMILESCC1CN2CCCC2CN1c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C12H17ClN4O/c1-8-5-16-4-2-3-9(16)6-17(8)11-10(13)12(18)15-7-14-11/h7-9H,2-6H2,1H3,(H,14,15,18)
InChIKeyNBMMCEGWFBVFHT-UHFFFAOYSA-N
XLogP1.10
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-chloro-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1H-pyrimidin-6-one with MolForge

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Related Compounds

5-chloro-4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136672454
4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-chloro-1H-pyrimidin-6-one
CID 136687965
5-chloro-4-(2,4-dimethylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 136726426
5-chloro-4-[(1-methylpyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136731502
5-chloro-4-[methyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780970
5-chloro-4-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780977
5-chloro-4-[ethyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780984
5-chloro-4-[propyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780992
4-[butyl(pyrrolidin-2-ylmethyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136781011
5-chloro-4-[2-methylpropyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136781021
5-chloro-4-[cyclopropyl(piperidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136805287
5-chloro-4-[piperidin-2-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one
CID 136805297

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1H-pyrimidin-6-one?
The IUPAC name of 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) is 5-chloro-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1H-pyrimidin-6-one is CC1CN2CCCC2CN1c1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1H-pyrimidin-6-one?
The InChIKey is NBMMCEGWFBVFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O/c1-8-5-16-4-2-3-9(16)6-17(8)11-10(13)12(18)15-7-14-11/h7-9H,2-6H2,1H3,(H,14,15,18).
What are the key properties of 5-chloro-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1H-pyrimidin-6-one?
5-chloro-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1H-pyrimidin-6-one has a molecular weight of 268.75 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136971422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).