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

C22H26N6O3 — CID 25378925

IUPAC1,3-dimethyl-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)n(C)c(=O)n2C
InChIInChI=1S/C22H26N6O3/c1-14-11-16(28-9-7-25(2)8-10-28)5-6-18(14)24-20(29)15-12-17-19(23-13-15)26(3)22(31)27(4)21(17)30/h5-6,11-13H,7-10H2,1-4H3,(H,24,29)
InChIKeyVYMZYQHKKXDKTD-UHFFFAOYSA-N
MW422.49 g/mol
LogP0.94
Rot. Bonds3

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

1,3-dimethyl-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 25378925) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 1,3-dimethyl-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name1,3-dimethyl-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
PubChem CID25378925
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name1,3-dimethyl-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)n(C)c(=O)n2C
InChIInChI=1S/C22H26N6O3/c1-14-11-16(28-9-7-25(2)8-10-28)5-6-18(14)24-20(29)15-12-17-19(23-13-15)26(3)22(31)27(4)21(17)30/h5-6,11-13H,7-10H2,1-4H3,(H,24,29)
InChIKeyVYMZYQHKKXDKTD-UHFFFAOYSA-N
XLogP0.94
TPSA92.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 1,3-dimethyl-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide (CID 25378925) is 1,3-dimethyl-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 1,3-dimethyl-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 1,3-dimethyl-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)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is VYMZYQHKKXDKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-14-11-16(28-9-7-25(2)8-10-28)5-6-18(14)24-20(29)15-12-17-19(23-13-15)26(3)22(31)27(4)21(17)30/h5-6,11-13H,7-10H2,1-4H3,(H,24,29).
What are the key properties of 1,3-dimethyl-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide?
1,3-dimethyl-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 25378925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).