(3S)-3-(2-hydroxyethyl)-4-[4-(2-methyl-6-propylpyrimidin-4-yl)benzoyl]piperazin-2-one

C21H26N4O3 — CID 125441883

IUPAC(3S)-3-(2-hydroxyethyl)-4-[4-(2-methyl-6-propylpyrimidin-4-yl)benzoyl]piperazin-2-one
SMILESCCCc1cc(-c2ccc(C(=O)N3CCNC(=O)[C@@H]3CCO)cc2)nc(C)n1
InChIInChI=1S/C21H26N4O3/c1-3-4-17-13-18(24-14(2)23-17)15-5-7-16(8-6-15)21(28)25-11-10-22-20(27)19(25)9-12-26/h5-8,13,19,26H,3-4,9-12H2,1-2H3,(H,22,27)/t19-/m0/s1
InChIKeyDYYGWAYMYXHMFT-IBGZPJMESA-N
MW382.46 g/mol
LogP1.73
Rot. Bonds6

About (3S)-3-(2-hydroxyethyl)-4-[4-(2-methyl-6-propylpyrimidin-4-yl)benzoyl]piperazin-2-one

(3S)-3-(2-hydroxyethyl)-4-[4-(2-methyl-6-propylpyrimidin-4-yl)benzoyl]piperazin-2-one (PubChem CID 125441883) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is (3S)-3-(2-hydroxyethyl)-4-[4-(2-methyl-6-propylpyrimidin-4-yl)benzoyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-3-(2-hydroxyethyl)-4-[4-(2-methyl-6-propylpyrimidin-4-yl)benzoyl]piperazin-2-one
PubChem CID125441883
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name(3S)-3-(2-hydroxyethyl)-4-[4-(2-methyl-6-propylpyrimidin-4-yl)benzoyl]piperazin-2-one
SMILESCCCc1cc(-c2ccc(C(=O)N3CCNC(=O)[C@@H]3CCO)cc2)nc(C)n1
InChIInChI=1S/C21H26N4O3/c1-3-4-17-13-18(24-14(2)23-17)15-5-7-16(8-6-15)21(28)25-11-10-22-20(27)19(25)9-12-26/h5-8,13,19,26H,3-4,9-12H2,1-2H3,(H,22,27)/t19-/m0/s1
InChIKeyDYYGWAYMYXHMFT-IBGZPJMESA-N
XLogP1.73
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(1,5-dimethylpyrazol-4-yl)benzoyl]-3-(2-hydroxyethyl)piperazin-2-one
CID 122565613
(3R)-3-(2-hydroxyethyl)-4-[4-(2-propan-2-ylphenyl)benzoyl]piperazin-2-one
CID 126437724
(3S)-3-(2-hydroxyethyl)-4-(4-methoxy-3,5-dimethylbenzoyl)piperazin-2-one
CID 95200368
(3R)-3-ethyl-4-[4-[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]benzoyl]piperazin-2-one
CID 125446478
4-[3-[2-(2-hydroxyethyl)-3-oxopiperazine-1-carbonyl]phenyl]-3-methylbenzonitrile
CID 118770180
(3S)-3-ethyl-4-[4-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]benzoyl]piperazin-2-one
CID 125437778
(3R)-3-ethyl-4-(3-iodo-4-methylbenzoyl)piperazin-2-one
CID 1382904
2-[4-(2-ethyl-3-oxopiperazine-1-carbonyl)phenoxy]acetic acid
CID 136552744
(3R)-4-[3-(2-chlorophenyl)benzoyl]-3-(2-hydroxyethyl)piperazin-2-one
CID 125170757
(3R)-4-(2-chloro-3-methylbenzoyl)-3-(2-hydroxyethyl)piperazin-2-one
CID 29256098
3-ethyl-4-(quinoxaline-6-carbonyl)piperazin-2-one
CID 63602080
propyl 2-[3-oxo-1-(4-propoxybenzoyl)piperazin-2-yl]acetate
CID 4938477

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-hydroxyethyl)-4-[4-(2-methyl-6-propylpyrimidin-4-yl)benzoyl]piperazin-2-one?
The IUPAC name of (3S)-3-(2-hydroxyethyl)-4-[4-(2-methyl-6-propylpyrimidin-4-yl)benzoyl]piperazin-2-one (CID 125441883) is (3S)-3-(2-hydroxyethyl)-4-[4-(2-methyl-6-propylpyrimidin-4-yl)benzoyl]piperazin-2-one.
What is the SMILES notation for (3S)-3-(2-hydroxyethyl)-4-[4-(2-methyl-6-propylpyrimidin-4-yl)benzoyl]piperazin-2-one?
The canonical SMILES for (3S)-3-(2-hydroxyethyl)-4-[4-(2-methyl-6-propylpyrimidin-4-yl)benzoyl]piperazin-2-one is CCCc1cc(-c2ccc(C(=O)N3CCNC(=O)[C@@H]3CCO)cc2)nc(C)n1.
What is the InChIKey of (3S)-3-(2-hydroxyethyl)-4-[4-(2-methyl-6-propylpyrimidin-4-yl)benzoyl]piperazin-2-one?
The InChIKey is DYYGWAYMYXHMFT-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26N4O3/c1-3-4-17-13-18(24-14(2)23-17)15-5-7-16(8-6-15)21(28)25-11-10-22-20(27)19(25)9-12-26/h5-8,13,19,26H,3-4,9-12H2,1-2H3,(H,22,27)/t19-/m0/s1.
What are the key properties of (3S)-3-(2-hydroxyethyl)-4-[4-(2-methyl-6-propylpyrimidin-4-yl)benzoyl]piperazin-2-one?
(3S)-3-(2-hydroxyethyl)-4-[4-(2-methyl-6-propylpyrimidin-4-yl)benzoyl]piperazin-2-one has a molecular weight of 382.46 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-hydroxyethyl)-4-[4-(2-methyl-6-propylpyrimidin-4-yl)benzoyl]piperazin-2-one is sourced from PubChem (CID 125441883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).