1-benzyl-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide

C27H28N6O3 — CID 166187475

IUPAC1-benzyl-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCc1cc(N2CCN(C)CC2)ccc1NC(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C27H28N6O3/c1-18-14-21(32-12-10-31(2)11-13-32)8-9-23(18)29-25(34)20-15-22-24(28-16-20)33(27(36)30-26(22)35)17-19-6-4-3-5-7-19/h3-9,14-16H,10-13,17H2,1-2H3,(H,29,34)(H,30,35,36)
InChIKeyOYZAMFQWTLQPJH-UHFFFAOYSA-N
MW484.56 g/mol
LogP2.45
Rot. Bonds5

About 1-benzyl-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide

1-benzyl-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 166187475) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is 1-benzyl-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
PubChem CID166187475
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Name1-benzyl-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCc1cc(N2CCN(C)CC2)ccc1NC(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C27H28N6O3/c1-18-14-21(32-12-10-31(2)11-13-32)8-9-23(18)29-25(34)20-15-22-24(28-16-20)33(27(36)30-26(22)35)17-19-6-4-3-5-7-19/h3-9,14-16H,10-13,17H2,1-2H3,(H,29,34)(H,30,35,36)
InChIKeyOYZAMFQWTLQPJH-UHFFFAOYSA-N
XLogP2.45
TPSA103.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrazole-4-carboxamide
CID 46669244
N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 18158969
N-(3-chloro-2-methylphenyl)-2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxamide
CID 36709707
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxamide
CID 39984479
2,4-dioxo-N-(2-piperidin-1-yl-3-pyridinyl)-1-propylpyrido[2,3-d]pyrimidine-6-carboxamide
CID 55980838
6-methoxy-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide
CID 18127997
N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-phenyltriazole-4-carboxamide
CID 18189625
N-(1-benzylpiperidin-4-yl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 24632331
N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-9-oxofluorene-2-carboxamide
CID 24624504
N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)-2,4-dioxo-1-propylpyrido[2,3-d]pyrimidine-6-carboxamide
CID 55992153
1-cyclopropyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 134048146
3,4-diethoxy-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 36559277

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 1-benzyl-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide (CID 166187475) is 1-benzyl-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 1-benzyl-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 1-benzyl-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide is Cc1cc(N2CCN(C)CC2)ccc1NC(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of 1-benzyl-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is OYZAMFQWTLQPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-18-14-21(32-12-10-31(2)11-13-32)8-9-23(18)29-25(34)20-15-22-24(28-16-20)33(27(36)30-26(22)35)17-19-6-4-3-5-7-19/h3-9,14-16H,10-13,17H2,1-2H3,(H,29,34)(H,30,35,36).
What are the key properties of 1-benzyl-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide?
1-benzyl-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 484.56 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 166187475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).