5-[(2S)-2-methyl-4-(4-methylphenyl)-5-oxopiperazine-1-carbonyl]-1H-pyrimidin-6-one

C17H18N4O3 — CID 96576291

IUPAC5-[(2S)-2-methyl-4-(4-methylphenyl)-5-oxopiperazine-1-carbonyl]-1H-pyrimidin-6-one
SMILESCc1ccc(N2C[C@H](C)N(C(=O)c3cnc[nH]c3=O)CC2=O)cc1
InChIInChI=1S/C17H18N4O3/c1-11-3-5-13(6-4-11)21-8-12(2)20(9-15(21)22)17(24)14-7-18-10-19-16(14)23/h3-7,10,12H,8-9H2,1-2H3,(H,18,19,23)/t12-/m0/s1
InChIKeyPNUIUGQEZOSPSY-LBPRGKRZSA-N
MW326.36 g/mol
LogP0.96
Rot. Bonds2

About 5-[(2S)-2-methyl-4-(4-methylphenyl)-5-oxopiperazine-1-carbonyl]-1H-pyrimidin-6-one

5-[(2S)-2-methyl-4-(4-methylphenyl)-5-oxopiperazine-1-carbonyl]-1H-pyrimidin-6-one (PubChem CID 96576291) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 5-[(2S)-2-methyl-4-(4-methylphenyl)-5-oxopiperazine-1-carbonyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(2S)-2-methyl-4-(4-methylphenyl)-5-oxopiperazine-1-carbonyl]-1H-pyrimidin-6-one
PubChem CID96576291
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name5-[(2S)-2-methyl-4-(4-methylphenyl)-5-oxopiperazine-1-carbonyl]-1H-pyrimidin-6-one
SMILESCc1ccc(N2C[C@H](C)N(C(=O)c3cnc[nH]c3=O)CC2=O)cc1
InChIInChI=1S/C17H18N4O3/c1-11-3-5-13(6-4-11)21-8-12(2)20(9-15(21)22)17(24)14-7-18-10-19-16(14)23/h3-7,10,12H,8-9H2,1-2H3,(H,18,19,23)/t12-/m0/s1
InChIKeyPNUIUGQEZOSPSY-LBPRGKRZSA-N
XLogP0.96
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5R)-5-methyl-1-(4-methylphenyl)-4-(pyrazine-2-carbonyl)piperazin-2-one
CID 96582107
(5S)-4-(2-acetylbenzoyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 96577871
(5S)-4-(cyclopropanecarbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 96576154
5-methyl-1-(4-methylphenyl)-4-(pyrazolo[1,5-a]pyridine-3-carbonyl)piperazin-2-one
CID 70751338
4-(2,3-dimethyl-1H-indole-7-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 70762552
(5S)-4-(2,3-dimethyl-1H-indole-7-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 96578620
4-(cyclopentanecarbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 70743002
(5R)-4-(2-ethoxypyridine-3-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 96580033
(5S)-4-[2-(difluoromethoxy)benzoyl]-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 96575172
(5S)-4-(2,5-dimethylbenzoyl)-1-(4-methoxyphenyl)-5-methylpiperazin-2-one
CID 96579712
(5S)-4-(2-methoxypyridine-4-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 96582112
(5S)-4-(2-fluoro-6-methoxybenzoyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 97041649

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-methyl-4-(4-methylphenyl)-5-oxopiperazine-1-carbonyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-[(2S)-2-methyl-4-(4-methylphenyl)-5-oxopiperazine-1-carbonyl]-1H-pyrimidin-6-one (CID 96576291) is 5-[(2S)-2-methyl-4-(4-methylphenyl)-5-oxopiperazine-1-carbonyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(2S)-2-methyl-4-(4-methylphenyl)-5-oxopiperazine-1-carbonyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(2S)-2-methyl-4-(4-methylphenyl)-5-oxopiperazine-1-carbonyl]-1H-pyrimidin-6-one is Cc1ccc(N2C[C@H](C)N(C(=O)c3cnc[nH]c3=O)CC2=O)cc1.
What is the InChIKey of 5-[(2S)-2-methyl-4-(4-methylphenyl)-5-oxopiperazine-1-carbonyl]-1H-pyrimidin-6-one?
The InChIKey is PNUIUGQEZOSPSY-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-11-3-5-13(6-4-11)21-8-12(2)20(9-15(21)22)17(24)14-7-18-10-19-16(14)23/h3-7,10,12H,8-9H2,1-2H3,(H,18,19,23)/t12-/m0/s1.
What are the key properties of 5-[(2S)-2-methyl-4-(4-methylphenyl)-5-oxopiperazine-1-carbonyl]-1H-pyrimidin-6-one?
5-[(2S)-2-methyl-4-(4-methylphenyl)-5-oxopiperazine-1-carbonyl]-1H-pyrimidin-6-one has a molecular weight of 326.36 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-methyl-4-(4-methylphenyl)-5-oxopiperazine-1-carbonyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 96576291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).