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

C30H32ClN5O4 — CID 3073206

IUPACethyl 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-7-methyl-2,4-dioxo-3-phenylpyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(C)nc2c1c(=O)n(-c1ccccc1)c(=O)n2CCCN1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C30H32ClN5O4/c1-3-40-29(38)23-20-21(2)32-27-26(23)28(37)36(22-10-5-4-6-11-22)30(39)35(27)15-9-14-33-16-18-34(19-17-33)25-13-8-7-12-24(25)31/h4-8,10-13,20H,3,9,14-19H2,1-2H3
InChIKeyYVGOKISJIUOQGY-UHFFFAOYSA-N
MW562.07 g/mol
LogP3.90
Rot. Bonds8

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

ethyl 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-7-methyl-2,4-dioxo-3-phenylpyrido[2,3-d]pyrimidine-5-carboxylate (PubChem CID 3073206) has the molecular formula C30H32ClN5O4 and a molecular weight of 562.07 g/mol. Its IUPAC name is ethyl 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-7-methyl-2,4-dioxo-3-phenylpyrido[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-7-methyl-2,4-dioxo-3-phenylpyrido[2,3-d]pyrimidine-5-carboxylate
PubChem CID3073206
Molecular FormulaC30H32ClN5O4
Molecular Weight562.07 g/mol
Exact Mass561.21
IUPAC Nameethyl 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-7-methyl-2,4-dioxo-3-phenylpyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(C)nc2c1c(=O)n(-c1ccccc1)c(=O)n2CCCN1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C30H32ClN5O4/c1-3-40-29(38)23-20-21(2)32-27-26(23)28(37)36(22-10-5-4-6-11-22)30(39)35(27)15-9-14-33-16-18-34(19-17-33)25-13-8-7-12-24(25)31/h4-8,10-13,20H,3,9,14-19H2,1-2H3
InChIKeyYVGOKISJIUOQGY-UHFFFAOYSA-N
XLogP3.90
TPSA89.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.07
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-7-methyl-2,4-dioxo-3-phenylpyrido[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-7-methyl-2,4-dioxo-3-phenylpyrido[2,3-d]pyrimidine-5-carboxylate (CID 3073206) is ethyl 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-7-methyl-2,4-dioxo-3-phenylpyrido[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-7-methyl-2,4-dioxo-3-phenylpyrido[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-7-methyl-2,4-dioxo-3-phenylpyrido[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1cc(C)nc2c1c(=O)n(-c1ccccc1)c(=O)n2CCCN1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of ethyl 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-7-methyl-2,4-dioxo-3-phenylpyrido[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is YVGOKISJIUOQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5O4/c1-3-40-29(38)23-20-21(2)32-27-26(23)28(37)36(22-10-5-4-6-11-22)30(39)35(27)15-9-14-33-16-18-34(19-17-33)25-13-8-7-12-24(25)31/h4-8,10-13,20H,3,9,14-19H2,1-2H3.
What are the key properties of ethyl 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-7-methyl-2,4-dioxo-3-phenylpyrido[2,3-d]pyrimidine-5-carboxylate?
ethyl 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-7-methyl-2,4-dioxo-3-phenylpyrido[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 562.07 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-7-methyl-2,4-dioxo-3-phenylpyrido[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 3073206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).