ethyl (4R,5R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate

C25H29ClN4O5 — CID 41387238

IUPACethyl (4R,5R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)NC(N2CCN(c3cccc(Cl)c3)CC2)=N[C@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C25H29ClN4O5/c1-4-35-24(32)21-22(19-9-8-18(33-2)15-20(19)34-3)27-25(28-23(21)31)30-12-10-29(11-13-30)17-7-5-6-16(26)14-17/h5-9,14-15,21-22H,4,10-13H2,1-3H3,(H,27,28,31)/t21-,22+/m1/s1
InChIKeyNLWYQXZHLJPCAV-YADHBBJMSA-N
MW500.98 g/mol
LogP2.89
Rot. Bonds6

About ethyl (4R,5R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R,5R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 41387238) has the molecular formula C25H29ClN4O5 and a molecular weight of 500.98 g/mol. Its IUPAC name is ethyl (4R,5R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID41387238
Molecular FormulaC25H29ClN4O5
Molecular Weight500.98 g/mol
Exact Mass500.18
IUPAC Nameethyl (4R,5R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)NC(N2CCN(c3cccc(Cl)c3)CC2)=N[C@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C25H29ClN4O5/c1-4-35-24(32)21-22(19-9-8-18(33-2)15-20(19)34-3)27-25(28-23(21)31)30-12-10-29(11-13-30)17-7-5-6-16(26)14-17/h5-9,14-15,21-22H,4,10-13H2,1-3H3,(H,27,28,31)/t21-,22+/m1/s1
InChIKeyNLWYQXZHLJPCAV-YADHBBJMSA-N
XLogP2.89
TPSA92.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.98
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R,5R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (CID 41387238) is ethyl (4R,5R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R,5R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R,5R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)[C@H]1C(=O)NC(N2CCN(c3cccc(Cl)c3)CC2)=N[C@H]1c1ccc(OC)cc1OC.
What is the InChIKey of ethyl (4R,5R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is NLWYQXZHLJPCAV-YADHBBJMSA-N. The full InChI is InChI=1S/C25H29ClN4O5/c1-4-35-24(32)21-22(19-9-8-18(33-2)15-20(19)34-3)27-25(28-23(21)31)30-12-10-29(11-13-30)17-7-5-6-16(26)14-17/h5-9,14-15,21-22H,4,10-13H2,1-3H3,(H,27,28,31)/t21-,22+/m1/s1.
What are the key properties of ethyl (4R,5R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R,5R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 500.98 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 41387238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).