6-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione

C21H27FN4O3 — CID 53107581

IUPAC6-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
SMILESCC(C)n1c(N2CCN(C(=O)c3ccccc3F)CC2)cc(=O)n(C(C)C)c1=O
InChIInChI=1S/C21H27FN4O3/c1-14(2)25-18(13-19(27)26(15(3)4)21(25)29)23-9-11-24(12-10-23)20(28)16-7-5-6-8-17(16)22/h5-8,13-15H,9-12H2,1-4H3
InChIKeyULYKYGDARHUFNQ-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.27
Rot. Bonds4

About 6-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione

6-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione (PubChem CID 53107581) has the molecular formula C21H27FN4O3 and a molecular weight of 402.47 g/mol. Its IUPAC name is 6-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
PubChem CID53107581
Molecular FormulaC21H27FN4O3
Molecular Weight402.47 g/mol
Exact Mass402.21
IUPAC Name6-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
SMILESCC(C)n1c(N2CCN(C(=O)c3ccccc3F)CC2)cc(=O)n(C(C)C)c1=O
InChIInChI=1S/C21H27FN4O3/c1-14(2)25-18(13-19(27)26(15(3)4)21(25)29)23-9-11-24(12-10-23)20(28)16-7-5-6-8-17(16)22/h5-8,13-15H,9-12H2,1-4H3
InChIKeyULYKYGDARHUFNQ-UHFFFAOYSA-N
XLogP2.27
TPSA67.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-di(propan-2-yl)-6-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyrimidine-2,4-dione
CID 53107645
[4-(2,6-difluorophenyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 113081228
6-[4-[4-(diethylamino)benzoyl]-1,4-diazepan-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
CID 53107633
6-[4-[3-(1H-benzimidazol-2-yl)propanoyl]piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
CID 20972490
1-[3-fluoro-4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]propan-1-one
CID 609748
6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
CID 93072507
1-(2-fluorobenzoyl)-4-(2-methylpropyl)-1,4-diazepan-5-one
CID 26345937
(2-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 798980
(2-fluorophenyl)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 7292349
5-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-propan-2-ylpyrazolo[4,5-d]pyrimidin-7-one
CID 35757216
[4-(2,5-difluorobenzoyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 33466238
(2-fluorophenyl)-[4-(2-methyl-6-propan-2-ylphenyl)piperazin-1-yl]methanone
CID 113076410

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione?
The IUPAC name of 6-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione (CID 53107581) is 6-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione?
The canonical SMILES for 6-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione is CC(C)n1c(N2CCN(C(=O)c3ccccc3F)CC2)cc(=O)n(C(C)C)c1=O.
What is the InChIKey of 6-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione?
The InChIKey is ULYKYGDARHUFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O3/c1-14(2)25-18(13-19(27)26(15(3)4)21(25)29)23-9-11-24(12-10-23)20(28)16-7-5-6-8-17(16)22/h5-8,13-15H,9-12H2,1-4H3.
What are the key properties of 6-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione?
6-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione has a molecular weight of 402.47 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione is sourced from PubChem (CID 53107581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).