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

C21H22N4O5 — CID 121026385

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxo-3-(pyridin-2-ylmethyl)-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2c[nH]c(=O)n(Cc3ccccn3)c2=O)cc1OC
InChIInChI=1S/C21H22N4O5/c1-29-17-7-6-14(11-18(17)30-2)8-10-23-19(26)16-12-24-21(28)25(20(16)27)13-15-5-3-4-9-22-15/h3-7,9,11-12H,8,10,13H2,1-2H3,(H,23,26)(H,24,28)
InChIKeyUZZKIIZPIWEJIV-UHFFFAOYSA-N
MW410.43 g/mol
LogP0.97
Rot. Bonds8

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxo-3-(pyridin-2-ylmethyl)-1H-pyrimidine-5-carboxamide (PubChem CID 121026385) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxo-3-(pyridin-2-ylmethyl)-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxo-3-(pyridin-2-ylmethyl)-1H-pyrimidine-5-carboxamide
PubChem CID121026385
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxo-3-(pyridin-2-ylmethyl)-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2c[nH]c(=O)n(Cc3ccccn3)c2=O)cc1OC
InChIInChI=1S/C21H22N4O5/c1-29-17-7-6-14(11-18(17)30-2)8-10-23-19(26)16-12-24-21(28)25(20(16)27)13-15-5-3-4-9-22-15/h3-7,9,11-12H,8,10,13H2,1-2H3,(H,23,26)(H,24,28)
InChIKeyUZZKIIZPIWEJIV-UHFFFAOYSA-N
XLogP0.97
TPSA115.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2,4-dioxo-3-(pyridin-2-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidine-5-carboxamide
CID 121026572
2,4-dioxo-N-(3-phenylpropyl)-3-(pyridin-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026533
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-(2,2,2-trifluoroethyl)-1H-pyrimidine-5-carboxamide
CID 121026519
2,4-dioxo-3-(pyridin-2-ylmethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-5-carboxamide
CID 121026593
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
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethyl-N'-(pyridin-2-ylmethyl)propanediamide
CID 108963351
3-[(2-chlorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027104
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-3-(pyridin-2-ylmethyl)-N-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide
CID 121026444

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxo-3-(pyridin-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxo-3-(pyridin-2-ylmethyl)-1H-pyrimidine-5-carboxamide (CID 121026385) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxo-3-(pyridin-2-ylmethyl)-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxo-3-(pyridin-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxo-3-(pyridin-2-ylmethyl)-1H-pyrimidine-5-carboxamide is COc1ccc(CCNC(=O)c2c[nH]c(=O)n(Cc3ccccn3)c2=O)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxo-3-(pyridin-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
The InChIKey is UZZKIIZPIWEJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-29-17-7-6-14(11-18(17)30-2)8-10-23-19(26)16-12-24-21(28)25(20(16)27)13-15-5-3-4-9-22-15/h3-7,9,11-12H,8,10,13H2,1-2H3,(H,23,26)(H,24,28).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxo-3-(pyridin-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxo-3-(pyridin-2-ylmethyl)-1H-pyrimidine-5-carboxamide has a molecular weight of 410.43 g/mol, XLogP of 0.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxo-3-(pyridin-2-ylmethyl)-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121026385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).