5-chloro-4-(3-methylpiperazin-1-yl)-1H-pyrimidin-6-one

C9H13ClN4O — CID 136973387

IUPAC5-chloro-4-(3-methylpiperazin-1-yl)-1H-pyrimidin-6-one
SMILESCC1CN(c2nc[nH]c(=O)c2Cl)CCN1
InChIInChI=1S/C9H13ClN4O/c1-6-4-14(3-2-11-6)8-7(10)9(15)13-5-12-8/h5-6,11H,2-4H2,1H3,(H,12,13,15)
InChIKeyBIBMLFFGTIDJAG-UHFFFAOYSA-N
MW228.68 g/mol
LogP0.22
Rot. Bonds1

About 5-chloro-4-(3-methylpiperazin-1-yl)-1H-pyrimidin-6-one

5-chloro-4-(3-methylpiperazin-1-yl)-1H-pyrimidin-6-one (PubChem CID 136973387) has the molecular formula C9H13ClN4O and a molecular weight of 228.68 g/mol. Its IUPAC name is 5-chloro-4-(3-methylpiperazin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(3-methylpiperazin-1-yl)-1H-pyrimidin-6-one
PubChem CID136973387
Molecular FormulaC9H13ClN4O
Molecular Weight228.68 g/mol
Exact Mass228.08
IUPAC Name5-chloro-4-(3-methylpiperazin-1-yl)-1H-pyrimidin-6-one
SMILESCC1CN(c2nc[nH]c(=O)c2Cl)CCN1
InChIInChI=1S/C9H13ClN4O/c1-6-4-14(3-2-11-6)8-7(10)9(15)13-5-12-8/h5-6,11H,2-4H2,1H3,(H,12,13,15)
InChIKeyBIBMLFFGTIDJAG-UHFFFAOYSA-N
XLogP0.22
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 137009569
5-chloro-4-hydroxy-2-(2-methylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 57049602
5-methyl-4-piperazin-1-yl-1H-pyrimidin-6-one
CID 177783270
5-methyl-4-piperazin-1-yl-1H-pyrimidin-6-one;hydrochloride
CID 177783535
2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-ethylamino]acetamide
CID 136713546
2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-N-ethyl-N-methylpropanamide
CID 136713572
5-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one
CID 136726418
5-chloro-4-(2,4-dimethylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 136726426
5-amino-4-(2,4-dimethylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 136726428
4-(2,4-dimethylpiperazin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136726430
4-(2,4-dimethylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 136726432
5-chloro-4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one
CID 136726434

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3-methylpiperazin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(3-methylpiperazin-1-yl)-1H-pyrimidin-6-one (CID 136973387) is 5-chloro-4-(3-methylpiperazin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(3-methylpiperazin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(3-methylpiperazin-1-yl)-1H-pyrimidin-6-one is CC1CN(c2nc[nH]c(=O)c2Cl)CCN1.
What is the InChIKey of 5-chloro-4-(3-methylpiperazin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is BIBMLFFGTIDJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4O/c1-6-4-14(3-2-11-6)8-7(10)9(15)13-5-12-8/h5-6,11H,2-4H2,1H3,(H,12,13,15).
What are the key properties of 5-chloro-4-(3-methylpiperazin-1-yl)-1H-pyrimidin-6-one?
5-chloro-4-(3-methylpiperazin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 228.68 g/mol, XLogP of 0.22, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3-methylpiperazin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136973387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).