(4S)-N-(2-fluorophenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-4-carboxamide

C21H22FN5O2 — CID 41066059

IUPAC(4S)-N-(2-fluorophenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-4-carboxamide
SMILESO=C1C[C@@H](C(=O)Nc2ccccc2F)N=C(N2CCN(c3ccccc3)CC2)N1
InChIInChI=1S/C21H22FN5O2/c22-16-8-4-5-9-17(16)23-20(29)18-14-19(28)25-21(24-18)27-12-10-26(11-13-27)15-6-2-1-3-7-15/h1-9,18H,10-14H2,(H,23,29)(H,24,25,28)/t18-/m0/s1
InChIKeyYGMLWCFARDFNPR-SFHVURJKSA-N
MW395.44 g/mol
LogP1.83
Rot. Bonds3

About (4S)-N-(2-fluorophenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-4-carboxamide

(4S)-N-(2-fluorophenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-4-carboxamide (PubChem CID 41066059) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is (4S)-N-(2-fluorophenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-(2-fluorophenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-4-carboxamide
PubChem CID41066059
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name(4S)-N-(2-fluorophenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-4-carboxamide
SMILESO=C1C[C@@H](C(=O)Nc2ccccc2F)N=C(N2CCN(c3ccccc3)CC2)N1
InChIInChI=1S/C21H22FN5O2/c22-16-8-4-5-9-17(16)23-20(29)18-14-19(28)25-21(24-18)27-12-10-26(11-13-27)15-6-2-1-3-7-15/h1-9,18H,10-14H2,(H,23,29)(H,24,25,28)/t18-/m0/s1
InChIKeyYGMLWCFARDFNPR-SFHVURJKSA-N
XLogP1.83
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-6-oxo-2-(4-phenylpiperazin-1-yl)-N-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 7413359
ethyl 4-[[(4S)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-4-carbonyl]amino]benzoate
CID 40814571
(4R)-N-(2,5-dimethoxyphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 26182161
N-(2,5-dimethoxyphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 17121065
(4R)-N-(2,5-dimethoxyphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 26182157
(4S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-oxo-N-(4-phenoxyphenyl)-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 40814603
(4S)-N-(2-ethoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 26182768
(4S)-2-(4-benzylpiperazin-1-yl)-N-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 92846120
(4R)-2-morpholin-4-yl-6-oxo-N-(4-phenoxyphenyl)-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 40975980
N-benzyl-2-morpholin-4-yl-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 2950799
N-(4-methylphenyl)-2-morpholin-4-yl-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 2955635
(4S)-N-(4-bromophenyl)-2-morpholin-4-yl-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 41090793

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(2-fluorophenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-4-carboxamide?
The IUPAC name of (4S)-N-(2-fluorophenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-4-carboxamide (CID 41066059) is (4S)-N-(2-fluorophenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for (4S)-N-(2-fluorophenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-4-carboxamide?
The canonical SMILES for (4S)-N-(2-fluorophenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-4-carboxamide is O=C1C[C@@H](C(=O)Nc2ccccc2F)N=C(N2CCN(c3ccccc3)CC2)N1.
What is the InChIKey of (4S)-N-(2-fluorophenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-4-carboxamide?
The InChIKey is YGMLWCFARDFNPR-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22FN5O2/c22-16-8-4-5-9-17(16)23-20(29)18-14-19(28)25-21(24-18)27-12-10-26(11-13-27)15-6-2-1-3-7-15/h1-9,18H,10-14H2,(H,23,29)(H,24,25,28)/t18-/m0/s1.
What are the key properties of (4S)-N-(2-fluorophenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-4-carboxamide?
(4S)-N-(2-fluorophenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-4-carboxamide has a molecular weight of 395.44 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(2-fluorophenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 41066059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).