5-chloro-4-(2-methyl-3-oxopiperazin-1-yl)-1H-pyrimidin-6-one

C9H11ClN4O2 — CID 136971302

IUPAC5-chloro-4-(2-methyl-3-oxopiperazin-1-yl)-1H-pyrimidin-6-one
SMILESCC1C(=O)NCCN1c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H11ClN4O2/c1-5-8(15)11-2-3-14(5)7-6(10)9(16)13-4-12-7/h4-5H,2-3H2,1H3,(H,11,15)(H,12,13,16)
InChIKeyVGWROARCORLNII-UHFFFAOYSA-N
MW242.67 g/mol
LogP-0.25
Rot. Bonds1

About 5-chloro-4-(2-methyl-3-oxopiperazin-1-yl)-1H-pyrimidin-6-one

5-chloro-4-(2-methyl-3-oxopiperazin-1-yl)-1H-pyrimidin-6-one (PubChem CID 136971302) has the molecular formula C9H11ClN4O2 and a molecular weight of 242.67 g/mol. Its IUPAC name is 5-chloro-4-(2-methyl-3-oxopiperazin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(2-methyl-3-oxopiperazin-1-yl)-1H-pyrimidin-6-one
PubChem CID136971302
Molecular FormulaC9H11ClN4O2
Molecular Weight242.67 g/mol
Exact Mass242.06
IUPAC Name5-chloro-4-(2-methyl-3-oxopiperazin-1-yl)-1H-pyrimidin-6-one
SMILESCC1C(=O)NCCN1c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H11ClN4O2/c1-5-8(15)11-2-3-14(5)7-6(10)9(16)13-4-12-7/h4-5H,2-3H2,1H3,(H,11,15)(H,12,13,16)
InChIKeyVGWROARCORLNII-UHFFFAOYSA-N
XLogP-0.25
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.67
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-hydroxy-2-(2-methylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 57049602
2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-N-butylpropanamide
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2-(4,5-dichloro-6-oxopyrimidin-1-yl)-N-(methylcarbamoyl)propanamide
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2-(4,5-dichloro-6-oxopyrimidin-1-yl)-N-pentylpropanamide
CID 113604350
2-(4,5-dichloro-6-oxopyrimidin-1-yl)-N-pentan-2-ylacetamide
CID 113604360
2-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-N-(ethylcarbamoyl)propanamide
CID 113604460
N-carbamoyl-2-(4-chloro-6-oxopyrimidin-1-yl)propanamide
CID 114582197
2-(4-chloro-6-oxopyrimidin-1-yl)-N-(ethylcarbamoyl)propanamide
CID 114582313
2-(4-chloro-6-oxopyrimidin-1-yl)-N-(methylcarbamoyl)propanamide
CID 114582358
2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-N-propylpropanamide
CID 114582499
2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-N-butan-2-ylacetamide
CID 114582526
2-(5-amino-4-chloro-6-oxopyrimidin-1-yl)-N-butan-2-ylpropanamide
CID 114582545

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2-methyl-3-oxopiperazin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(2-methyl-3-oxopiperazin-1-yl)-1H-pyrimidin-6-one (CID 136971302) is 5-chloro-4-(2-methyl-3-oxopiperazin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(2-methyl-3-oxopiperazin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(2-methyl-3-oxopiperazin-1-yl)-1H-pyrimidin-6-one is CC1C(=O)NCCN1c1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-(2-methyl-3-oxopiperazin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is VGWROARCORLNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4O2/c1-5-8(15)11-2-3-14(5)7-6(10)9(16)13-4-12-7/h4-5H,2-3H2,1H3,(H,11,15)(H,12,13,16).
What are the key properties of 5-chloro-4-(2-methyl-3-oxopiperazin-1-yl)-1H-pyrimidin-6-one?
5-chloro-4-(2-methyl-3-oxopiperazin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 242.67 g/mol, XLogP of -0.25, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2-methyl-3-oxopiperazin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136971302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).