benzyl 4-[ethyl(methyl)amino]-2-[4-(4-methylphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

C29H36N6O2 — CID 46050267

IUPACbenzyl 4-[ethyl(methyl)amino]-2-[4-(4-methylphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCCN(C)c1nc(N2CCN(c3ccc(C)cc3)CC2)nc2c1CN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C29H36N6O2/c1-4-32(3)27-25-20-35(29(36)37-21-23-8-6-5-7-9-23)15-14-26(25)30-28(31-27)34-18-16-33(17-19-34)24-12-10-22(2)11-13-24/h5-13H,4,14-21H2,1-3H3
InChIKeyNHCALTKCBVTVJQ-UHFFFAOYSA-N
MW500.65 g/mol
LogP4.26
Rot. Bonds6

About benzyl 4-[ethyl(methyl)amino]-2-[4-(4-methylphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

benzyl 4-[ethyl(methyl)amino]-2-[4-(4-methylphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 46050267) has the molecular formula C29H36N6O2 and a molecular weight of 500.65 g/mol. Its IUPAC name is benzyl 4-[ethyl(methyl)amino]-2-[4-(4-methylphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[ethyl(methyl)amino]-2-[4-(4-methylphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID46050267
Molecular FormulaC29H36N6O2
Molecular Weight500.65 g/mol
Exact Mass500.29
IUPAC Namebenzyl 4-[ethyl(methyl)amino]-2-[4-(4-methylphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCCN(C)c1nc(N2CCN(c3ccc(C)cc3)CC2)nc2c1CN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C29H36N6O2/c1-4-32(3)27-25-20-35(29(36)37-21-23-8-6-5-7-9-23)15-14-26(25)30-28(31-27)34-18-16-33(17-19-34)24-12-10-22(2)11-13-24/h5-13H,4,14-21H2,1-3H3
InChIKeyNHCALTKCBVTVJQ-UHFFFAOYSA-N
XLogP4.26
TPSA65.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[ethyl(methyl)amino]-2-[4-(4-methylphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of benzyl 4-[ethyl(methyl)amino]-2-[4-(4-methylphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 46050267) is benzyl 4-[ethyl(methyl)amino]-2-[4-(4-methylphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl 4-[ethyl(methyl)amino]-2-[4-(4-methylphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl 4-[ethyl(methyl)amino]-2-[4-(4-methylphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is CCN(C)c1nc(N2CCN(c3ccc(C)cc3)CC2)nc2c1CN(C(=O)OCc1ccccc1)CC2.
What is the InChIKey of benzyl 4-[ethyl(methyl)amino]-2-[4-(4-methylphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is NHCALTKCBVTVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O2/c1-4-32(3)27-25-20-35(29(36)37-21-23-8-6-5-7-9-23)15-14-26(25)30-28(31-27)34-18-16-33(17-19-34)24-12-10-22(2)11-13-24/h5-13H,4,14-21H2,1-3H3.
What are the key properties of benzyl 4-[ethyl(methyl)amino]-2-[4-(4-methylphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
benzyl 4-[ethyl(methyl)amino]-2-[4-(4-methylphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 500.65 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[ethyl(methyl)amino]-2-[4-(4-methylphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 46050267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).