ethyl 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-7-methyl-2,4-dioxo-3-phenylpyrido[2,3-d]pyrimidine-5-carboxylate

C31H34ClN5O4 — CID 3074610

IUPACethyl 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-7-methyl-2,4-dioxo-3-phenylpyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(C)nc2c1c(=O)n(-c1ccccc1)c(=O)n2CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C31H34ClN5O4/c1-3-41-30(39)26-20-22(2)33-28-27(26)29(38)37(24-11-5-4-6-12-24)31(40)36(28)15-8-7-14-34-16-18-35(19-17-34)25-13-9-10-23(32)21-25/h4-6,9-13,20-21H,3,7-8,14-19H2,1-2H3
InChIKeyTXFIHTPYQRLSJX-UHFFFAOYSA-N
MW576.10 g/mol
LogP4.29
Rot. Bonds9

About ethyl 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-7-methyl-2,4-dioxo-3-phenylpyrido[2,3-d]pyrimidine-5-carboxylate

ethyl 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-7-methyl-2,4-dioxo-3-phenylpyrido[2,3-d]pyrimidine-5-carboxylate (PubChem CID 3074610) has the molecular formula C31H34ClN5O4 and a molecular weight of 576.10 g/mol. Its IUPAC name is ethyl 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-7-methyl-2,4-dioxo-3-phenylpyrido[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-7-methyl-2,4-dioxo-3-phenylpyrido[2,3-d]pyrimidine-5-carboxylate
PubChem CID3074610
Molecular FormulaC31H34ClN5O4
Molecular Weight576.10 g/mol
Exact Mass575.23
IUPAC Nameethyl 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-7-methyl-2,4-dioxo-3-phenylpyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(C)nc2c1c(=O)n(-c1ccccc1)c(=O)n2CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C31H34ClN5O4/c1-3-41-30(39)26-20-22(2)33-28-27(26)29(38)37(24-11-5-4-6-12-24)31(40)36(28)15-8-7-14-34-16-18-35(19-17-34)25-13-9-10-23(32)21-25/h4-6,9-13,20-21H,3,7-8,14-19H2,1-2H3
InChIKeyTXFIHTPYQRLSJX-UHFFFAOYSA-N
XLogP4.29
TPSA89.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.10
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-7-methyl-2,4-dioxo-3-phenylpyrido[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-7-methyl-2,4-dioxo-3-phenylpyrido[2,3-d]pyrimidine-5-carboxylate (CID 3074610) is ethyl 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-7-methyl-2,4-dioxo-3-phenylpyrido[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-7-methyl-2,4-dioxo-3-phenylpyrido[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-7-methyl-2,4-dioxo-3-phenylpyrido[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1cc(C)nc2c1c(=O)n(-c1ccccc1)c(=O)n2CCCCN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of ethyl 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-7-methyl-2,4-dioxo-3-phenylpyrido[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is TXFIHTPYQRLSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN5O4/c1-3-41-30(39)26-20-22(2)33-28-27(26)29(38)37(24-11-5-4-6-12-24)31(40)36(28)15-8-7-14-34-16-18-35(19-17-34)25-13-9-10-23(32)21-25/h4-6,9-13,20-21H,3,7-8,14-19H2,1-2H3.
What are the key properties of ethyl 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-7-methyl-2,4-dioxo-3-phenylpyrido[2,3-d]pyrimidine-5-carboxylate?
ethyl 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-7-methyl-2,4-dioxo-3-phenylpyrido[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 576.10 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-7-methyl-2,4-dioxo-3-phenylpyrido[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 3074610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).