(4S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-oxo-N-(4-phenoxyphenyl)-4,5-dihydro-1H-pyrimidine-4-carboxamide

C28H29N5O4 — CID 40814603

IUPAC(4S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-oxo-N-(4-phenoxyphenyl)-4,5-dihydro-1H-pyrimidine-4-carboxamide
SMILESCOc1ccc(N2CCN(C3=N[C@H](C(=O)Nc4ccc(Oc5ccccc5)cc4)CC(=O)N3)CC2)cc1
InChIInChI=1S/C28H29N5O4/c1-36-22-13-9-21(10-14-22)32-15-17-33(18-16-32)28-30-25(19-26(34)31-28)27(35)29-20-7-11-24(12-8-20)37-23-5-3-2-4-6-23/h2-14,25H,15-19H2,1H3,(H,29,35)(H,30,31,34)/t25-/m0/s1
InChIKeyWDJWXXJGWJKOAR-VWLOTQADSA-N
MW499.57 g/mol
LogP3.49
Rot. Bonds6

About (4S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-oxo-N-(4-phenoxyphenyl)-4,5-dihydro-1H-pyrimidine-4-carboxamide

(4S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-oxo-N-(4-phenoxyphenyl)-4,5-dihydro-1H-pyrimidine-4-carboxamide (PubChem CID 40814603) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is (4S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-oxo-N-(4-phenoxyphenyl)-4,5-dihydro-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-oxo-N-(4-phenoxyphenyl)-4,5-dihydro-1H-pyrimidine-4-carboxamide
PubChem CID40814603
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Name(4S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-oxo-N-(4-phenoxyphenyl)-4,5-dihydro-1H-pyrimidine-4-carboxamide
SMILESCOc1ccc(N2CCN(C3=N[C@H](C(=O)Nc4ccc(Oc5ccccc5)cc4)CC(=O)N3)CC2)cc1
InChIInChI=1S/C28H29N5O4/c1-36-22-13-9-21(10-14-22)32-15-17-33(18-16-32)28-30-25(19-26(34)31-28)27(35)29-20-7-11-24(12-8-20)37-23-5-3-2-4-6-23/h2-14,25H,15-19H2,1H3,(H,29,35)(H,30,31,34)/t25-/m0/s1
InChIKeyWDJWXXJGWJKOAR-VWLOTQADSA-N
XLogP3.49
TPSA95.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(4R)-2-morpholin-4-yl-6-oxo-N-(4-phenoxyphenyl)-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 40975980
(4S)-2-(4-ethylpiperazin-1-yl)-N-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 2027293
(4R)-6-oxo-2-(4-phenylpiperazin-1-yl)-N-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 7413359
(4R)-2-(4-ethylpiperazin-4-ium-1-yl)-N-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 2027295
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-(4-fluorophenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 26182157
(4S)-N-(2-fluorophenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 41066059
N-(4-methylphenyl)-2-morpholin-4-yl-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 2955635
(4S)-2-(4-benzylpiperazin-1-yl)-N-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 92846120
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-(2-fluorophenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 26182161
(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)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-oxo-N-(4-phenoxyphenyl)-4,5-dihydro-1H-pyrimidine-4-carboxamide?
The IUPAC name of (4S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-oxo-N-(4-phenoxyphenyl)-4,5-dihydro-1H-pyrimidine-4-carboxamide (CID 40814603) is (4S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-oxo-N-(4-phenoxyphenyl)-4,5-dihydro-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for (4S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-oxo-N-(4-phenoxyphenyl)-4,5-dihydro-1H-pyrimidine-4-carboxamide?
The canonical SMILES for (4S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-oxo-N-(4-phenoxyphenyl)-4,5-dihydro-1H-pyrimidine-4-carboxamide is COc1ccc(N2CCN(C3=N[C@H](C(=O)Nc4ccc(Oc5ccccc5)cc4)CC(=O)N3)CC2)cc1.
What is the InChIKey of (4S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-oxo-N-(4-phenoxyphenyl)-4,5-dihydro-1H-pyrimidine-4-carboxamide?
The InChIKey is WDJWXXJGWJKOAR-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29N5O4/c1-36-22-13-9-21(10-14-22)32-15-17-33(18-16-32)28-30-25(19-26(34)31-28)27(35)29-20-7-11-24(12-8-20)37-23-5-3-2-4-6-23/h2-14,25H,15-19H2,1H3,(H,29,35)(H,30,31,34)/t25-/m0/s1.
What are the key properties of (4S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-oxo-N-(4-phenoxyphenyl)-4,5-dihydro-1H-pyrimidine-4-carboxamide?
(4S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-oxo-N-(4-phenoxyphenyl)-4,5-dihydro-1H-pyrimidine-4-carboxamide has a molecular weight of 499.57 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-oxo-N-(4-phenoxyphenyl)-4,5-dihydro-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 40814603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).