methyl (4S)-6-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C25H27ClN4O4 — CID 95201986

IUPACmethyl (4S)-6-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCN(c3ccc(C(C)=O)cc3)CC2)NC(=O)N[C@@H]1c1ccccc1Cl
InChIInChI=1S/C25H27ClN4O4/c1-16(31)17-7-9-18(10-8-17)30-13-11-29(12-14-30)15-21-22(24(32)34-2)23(28-25(33)27-21)19-5-3-4-6-20(19)26/h3-10,23H,11-15H2,1-2H3,(H2,27,28,33)/t23-/m1/s1
InChIKeyPKDORXDOTXHWLM-HSZRJFAPSA-N
MW482.97 g/mol
LogP3.15
Rot. Bonds6

About methyl (4S)-6-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4S)-6-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 95201986) has the molecular formula C25H27ClN4O4 and a molecular weight of 482.97 g/mol. Its IUPAC name is methyl (4S)-6-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-6-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID95201986
Molecular FormulaC25H27ClN4O4
Molecular Weight482.97 g/mol
Exact Mass482.17
IUPAC Namemethyl (4S)-6-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCN(c3ccc(C(C)=O)cc3)CC2)NC(=O)N[C@@H]1c1ccccc1Cl
InChIInChI=1S/C25H27ClN4O4/c1-16(31)17-7-9-18(10-8-17)30-13-11-29(12-14-30)15-21-22(24(32)34-2)23(28-25(33)27-21)19-5-3-4-6-20(19)26/h3-10,23H,11-15H2,1-2H3,(H2,27,28,33)/t23-/m1/s1
InChIKeyPKDORXDOTXHWLM-HSZRJFAPSA-N
XLogP3.15
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(2-chlorophenyl)-2-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920900
methyl (4S)-4-(2-chlorophenyl)-6-(morpholin-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457019
methyl 6-(azepan-1-ylmethyl)-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 17322382
methyl 4-(2-chlorophenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920915
ethyl (4R)-4-(2-chlorophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181460
methyl 2-oxo-4-phenyl-6-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920729
methyl 6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920750
ethyl 6-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 50925655
methyl (4S)-6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95201973
methyl 6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46858383
ethyl (4S)-4-(2-chlorophenyl)-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181455
methyl (4S)-4-(4-fluorophenyl)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181414

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-6-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-6-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 95201986) is methyl (4S)-6-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-6-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-6-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(CN2CCN(c3ccc(C(C)=O)cc3)CC2)NC(=O)N[C@@H]1c1ccccc1Cl.
What is the InChIKey of methyl (4S)-6-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is PKDORXDOTXHWLM-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H27ClN4O4/c1-16(31)17-7-9-18(10-8-17)30-13-11-29(12-14-30)15-21-22(24(32)34-2)23(28-25(33)27-21)19-5-3-4-6-20(19)26/h3-10,23H,11-15H2,1-2H3,(H2,27,28,33)/t23-/m1/s1.
What are the key properties of methyl (4S)-6-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4S)-6-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 482.97 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-6-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 95201986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).