2-[(1S)-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one

C18H22N4O3 — CID 137117563

IUPAC2-[(1S)-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c([C@H](C)N2CCN(C(=O)c3ccccc3O)CC2)n1
InChIInChI=1S/C18H22N4O3/c1-12-11-16(24)20-17(19-12)13(2)21-7-9-22(10-8-21)18(25)14-5-3-4-6-15(14)23/h3-6,11,13,23H,7-10H2,1-2H3,(H,19,20,24)/t13-/m0/s1
InChIKeyNNBWOPIHTGXAEJ-ZDUSSCGKSA-N
MW342.40 g/mol
LogP1.30
Rot. Bonds3

About 2-[(1S)-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one

2-[(1S)-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 137117563) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-[(1S)-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(1S)-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID137117563
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name2-[(1S)-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c([C@H](C)N2CCN(C(=O)c3ccccc3O)CC2)n1
InChIInChI=1S/C18H22N4O3/c1-12-11-16(24)20-17(19-12)13(2)21-7-9-22(10-8-21)18(25)14-5-3-4-6-15(14)23/h3-6,11,13,23H,7-10H2,1-2H3,(H,19,20,24)/t13-/m0/s1
InChIKeyNNBWOPIHTGXAEJ-ZDUSSCGKSA-N
XLogP1.30
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1S)-1-(4-anilinopiperidin-1-yl)ethyl]-4-methyl-1H-pyrimidin-6-one
CID 136898186
tert-butyl 1-[(1S)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]piperidine-4-carboxylate
CID 137081941
2-[4-(2-hydroxybenzoyl)piperazin-1-yl]propanenitrile
CID 63337799
2-[(1S)-1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethyl]-4-methyl-1H-pyrimidin-6-one
CID 137117578
2-[4-(2-hydroxybenzoyl)piperazin-1-yl]propanethioamide
CID 63339627
2-[(1R)-1-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one
CID 137212603
4-methyl-2-[1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-1H-pyrimidin-6-one
CID 167745586
4-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazine-1-carbonyl]-1H-quinolin-2-one
CID 126776288
4-methyl-2-propan-2-yl-(2,4,5,6-13C4)1H-pyrimidin-6-one
CID 175903663
(2-hydroxyphenyl)-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone
CID 108534823
(3-hydroxynaphthalen-2-yl)-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone
CID 46403274
1-(2-hydroxybenzoyl)piperidin-4-one
CID 24689914

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(1S)-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one (CID 137117563) is 2-[(1S)-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(1S)-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(1S)-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c([C@H](C)N2CCN(C(=O)c3ccccc3O)CC2)n1.
What is the InChIKey of 2-[(1S)-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is NNBWOPIHTGXAEJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-12-11-16(24)20-17(19-12)13(2)21-7-9-22(10-8-21)18(25)14-5-3-4-6-15(14)23/h3-6,11,13,23H,7-10H2,1-2H3,(H,19,20,24)/t13-/m0/s1.
What are the key properties of 2-[(1S)-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one?
2-[(1S)-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 342.40 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]ethyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137117563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).