2,4-dioxo-3-(pyridin-2-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidine-5-carboxamide

C21H22N4O6 — CID 121026572

IUPAC2,4-dioxo-3-(pyridin-2-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidine-5-carboxamide
SMILESCOc1cc(CNC(=O)c2c[nH]c(=O)n(Cc3ccccn3)c2=O)cc(OC)c1OC
InChIInChI=1S/C21H22N4O6/c1-29-16-8-13(9-17(30-2)18(16)31-3)10-23-19(26)15-11-24-21(28)25(20(15)27)12-14-6-4-5-7-22-14/h4-9,11H,10,12H2,1-3H3,(H,23,26)(H,24,28)
InChIKeyNMMLUXZPZUXUJA-UHFFFAOYSA-N
MW426.43 g/mol
LogP0.94
Rot. Bonds8

About 2,4-dioxo-3-(pyridin-2-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidine-5-carboxamide

2,4-dioxo-3-(pyridin-2-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidine-5-carboxamide (PubChem CID 121026572) has the molecular formula C21H22N4O6 and a molecular weight of 426.43 g/mol. Its IUPAC name is 2,4-dioxo-3-(pyridin-2-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2,4-dioxo-3-(pyridin-2-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidine-5-carboxamide
PubChem CID121026572
Molecular FormulaC21H22N4O6
Molecular Weight426.43 g/mol
Exact Mass426.15
IUPAC Name2,4-dioxo-3-(pyridin-2-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidine-5-carboxamide
SMILESCOc1cc(CNC(=O)c2c[nH]c(=O)n(Cc3ccccn3)c2=O)cc(OC)c1OC
InChIInChI=1S/C21H22N4O6/c1-29-16-8-13(9-17(30-2)18(16)31-3)10-23-19(26)15-11-24-21(28)25(20(15)27)12-14-6-4-5-7-22-14/h4-9,11H,10,12H2,1-3H3,(H,23,26)(H,24,28)
InChIKeyNMMLUXZPZUXUJA-UHFFFAOYSA-N
XLogP0.94
TPSA124.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxo-3-(pyridin-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026385
N-(2-methoxyphenyl)-2,4-dioxo-3-(pyridin-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026398
N-(2,4-dimethoxyphenyl)-2,4-dioxo-3-(pyridin-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026401
2,4-dioxo-3-(pyridin-2-ylmethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-5-carboxamide
CID 121026593
2,4-dioxo-3-(pyridin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxamide
CID 121026519
2,4-dioxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026559
2,4-dioxo-N-(3-phenylpropyl)-3-(pyridin-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026533
methyl 2-[[2,4-dioxo-3-(pyridin-2-ylmethyl)-1H-pyrimidine-5-carbonyl]amino]benzoate
CID 121026409
N-(3-acetamidophenyl)-2,4-dioxo-3-(pyridin-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026413
2,4-dioxo-3-(pyridin-2-ylmethyl)-N-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide
CID 121026444
3-[(2-fluorophenyl)methyl]-2,4-dioxo-N-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carboxamide
CID 121026900
2-pyrrolidin-1-yl-N-[(3,4,5-trimethoxyphenyl)methyl]pyridine-3-carboxamide
CID 17482313

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-3-(pyridin-2-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2,4-dioxo-3-(pyridin-2-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidine-5-carboxamide (CID 121026572) is 2,4-dioxo-3-(pyridin-2-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2,4-dioxo-3-(pyridin-2-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2,4-dioxo-3-(pyridin-2-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidine-5-carboxamide is COc1cc(CNC(=O)c2c[nH]c(=O)n(Cc3ccccn3)c2=O)cc(OC)c1OC.
What is the InChIKey of 2,4-dioxo-3-(pyridin-2-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidine-5-carboxamide?
The InChIKey is NMMLUXZPZUXUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6/c1-29-16-8-13(9-17(30-2)18(16)31-3)10-23-19(26)15-11-24-21(28)25(20(15)27)12-14-6-4-5-7-22-14/h4-9,11H,10,12H2,1-3H3,(H,23,26)(H,24,28).
What are the key properties of 2,4-dioxo-3-(pyridin-2-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidine-5-carboxamide?
2,4-dioxo-3-(pyridin-2-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidine-5-carboxamide has a molecular weight of 426.43 g/mol, XLogP of 0.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-3-(pyridin-2-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121026572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).