ethyl 4-[[(4S)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-4-carbonyl]amino]benzoate

C24H27N5O4 — CID 40814571

IUPACethyl 4-[[(4S)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)NC(N3CCN(c4ccccc4)CC3)=N2)cc1
InChIInChI=1S/C24H27N5O4/c1-2-33-23(32)17-8-10-18(11-9-17)25-22(31)20-16-21(30)27-24(26-20)29-14-12-28(13-15-29)19-6-4-3-5-7-19/h3-11,20H,2,12-16H2,1H3,(H,25,31)(H,26,27,30)/t20-/m0/s1
InChIKeyPSWZIPVVEBMRAL-FQEVSTJZSA-N
MW449.51 g/mol
LogP1.87
Rot. Bonds5

About ethyl 4-[[(4S)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-4-carbonyl]amino]benzoate

ethyl 4-[[(4S)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 40814571) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is ethyl 4-[[(4S)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(4S)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-4-carbonyl]amino]benzoate
PubChem CID40814571
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Nameethyl 4-[[(4S)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)NC(N3CCN(c4ccccc4)CC3)=N2)cc1
InChIInChI=1S/C24H27N5O4/c1-2-33-23(32)17-8-10-18(11-9-17)25-22(31)20-16-21(30)27-24(26-20)29-14-12-28(13-15-29)19-6-4-3-5-7-19/h3-11,20H,2,12-16H2,1H3,(H,25,31)(H,26,27,30)/t20-/m0/s1
InChIKeyPSWZIPVVEBMRAL-FQEVSTJZSA-N
XLogP1.87
TPSA103.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[(4S)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-4-carbonyl]amino]benzoate with MolForge

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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
(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-fluorophenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 41066059
(4S)-2-(4-ethylpiperazin-1-yl)-N-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 2027293
(4S)-2-(4-benzylpiperazin-1-yl)-N-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 92846120
(4S)-N-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 7442098
(4S)-N-(4-chlorophenyl)-2-(4-ethylpiperazin-4-ium-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 7442079
ethyl 4-[[3-oxo-3-(4-phenylpiperazin-1-yl)propanoyl]amino]benzoate
CID 108949464
(4S)-N-(4-bromophenyl)-2-morpholin-4-yl-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 41090793
(4R)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-(4-ethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 42580735
(4S)-N-(2-ethoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 26182768
(4R)-6-oxo-N-(4-propan-2-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 7447000

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4S)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(4S)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-4-carbonyl]amino]benzoate (CID 40814571) is ethyl 4-[[(4S)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(4S)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(4S)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)NC(N3CCN(c4ccccc4)CC3)=N2)cc1.
What is the InChIKey of ethyl 4-[[(4S)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is PSWZIPVVEBMRAL-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-2-33-23(32)17-8-10-18(11-9-17)25-22(31)20-16-21(30)27-24(26-20)29-14-12-28(13-15-29)19-6-4-3-5-7-19/h3-11,20H,2,12-16H2,1H3,(H,25,31)(H,26,27,30)/t20-/m0/s1.
What are the key properties of ethyl 4-[[(4S)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-4-carbonyl]amino]benzoate?
ethyl 4-[[(4S)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 449.51 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(4S)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 40814571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).