2-(3-chlorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one

C21H21ClN4O — CID 136921562

IUPAC2-(3-chlorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one
SMILESO=c1cc(CN2CCN(c3ccccc3)CC2)nc(-c2cccc(Cl)c2)[nH]1
InChIInChI=1S/C21H21ClN4O/c22-17-6-4-5-16(13-17)21-23-18(14-20(27)24-21)15-25-9-11-26(12-10-25)19-7-2-1-3-8-19/h1-8,13-14H,9-12,15H2,(H,23,24,27)
InChIKeyYKGUFLMBBPDFII-UHFFFAOYSA-N
MW380.88 g/mol
LogP3.41
Rot. Bonds4

About 2-(3-chlorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one

2-(3-chlorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one (PubChem CID 136921562) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one
PubChem CID136921562
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC Name2-(3-chlorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one
SMILESO=c1cc(CN2CCN(c3ccccc3)CC2)nc(-c2cccc(Cl)c2)[nH]1
InChIInChI=1S/C21H21ClN4O/c22-17-6-4-5-16(13-17)21-23-18(14-20(27)24-21)15-25-9-11-26(12-10-25)19-7-2-1-3-8-19/h1-8,13-14H,9-12,15H2,(H,23,24,27)
InChIKeyYKGUFLMBBPDFII-UHFFFAOYSA-N
XLogP3.41
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(chloromethyl)-2-(3-chlorophenyl)-1H-pyrimidin-6-one
CID 135978468
2-(3-chlorophenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 22432336
2-phenyl-5-[(4-phenylpiperazin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 23613912
4-[(4-phenylpiperazin-1-yl)methyl]-2-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135933156
2-[4-[[2-(4-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]methyl]piperazin-1-yl]acetic acid
CID 164663616
2,3-bis[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzo[g]quinoxaline;hydrochloride
CID 70163649
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]pyrimidine
CID 171909306
1-(3-chlorophenyl)-4-[(4-fluorophenyl)methyl]piperazine
CID 763195
2-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenyl]acetic acid
CID 20991836
2-(3-chlorophenyl)-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-oxazole
CID 55591666
1-[3-(3-chlorophenyl)-5-phenyl-1H-tetrazol-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone
CID 53447058
4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid
CID 751483

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-chlorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one (CID 136921562) is 2-(3-chlorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-chlorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-chlorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one is O=c1cc(CN2CCN(c3ccccc3)CC2)nc(-c2cccc(Cl)c2)[nH]1.
What is the InChIKey of 2-(3-chlorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one?
The InChIKey is YKGUFLMBBPDFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c22-17-6-4-5-16(13-17)21-23-18(14-20(27)24-21)15-25-9-11-26(12-10-25)19-7-2-1-3-8-19/h1-8,13-14H,9-12,15H2,(H,23,24,27).
What are the key properties of 2-(3-chlorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one?
2-(3-chlorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one has a molecular weight of 380.88 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136921562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).