5-ethoxy-1-methyl-2-[methyl-[phenyl(pyridin-2-yl)methyl]amino]-6-oxopyrimidine-4-carboxylic acid

C21H22N4O4 — CID 170646697

IUPAC5-ethoxy-1-methyl-2-[methyl-[phenyl(pyridin-2-yl)methyl]amino]-6-oxopyrimidine-4-carboxylic acid
SMILESCCOc1c(C(=O)O)nc(N(C)C(c2ccccc2)c2ccccn2)n(C)c1=O
InChIInChI=1S/C21H22N4O4/c1-4-29-18-16(20(27)28)23-21(25(3)19(18)26)24(2)17(14-10-6-5-7-11-14)15-12-8-9-13-22-15/h5-13,17H,4H2,1-3H3,(H,27,28)
InChIKeyJELHRHWVXSSAHH-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.50
Rot. Bonds7

About 5-ethoxy-1-methyl-2-[methyl-[phenyl(pyridin-2-yl)methyl]amino]-6-oxopyrimidine-4-carboxylic acid

5-ethoxy-1-methyl-2-[methyl-[phenyl(pyridin-2-yl)methyl]amino]-6-oxopyrimidine-4-carboxylic acid (PubChem CID 170646697) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 5-ethoxy-1-methyl-2-[methyl-[phenyl(pyridin-2-yl)methyl]amino]-6-oxopyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-ethoxy-1-methyl-2-[methyl-[phenyl(pyridin-2-yl)methyl]amino]-6-oxopyrimidine-4-carboxylic acid
PubChem CID170646697
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name5-ethoxy-1-methyl-2-[methyl-[phenyl(pyridin-2-yl)methyl]amino]-6-oxopyrimidine-4-carboxylic acid
SMILESCCOc1c(C(=O)O)nc(N(C)C(c2ccccc2)c2ccccn2)n(C)c1=O
InChIInChI=1S/C21H22N4O4/c1-4-29-18-16(20(27)28)23-21(25(3)19(18)26)24(2)17(14-10-6-5-7-11-14)15-12-8-9-13-22-15/h5-13,17H,4H2,1-3H3,(H,27,28)
InChIKeyJELHRHWVXSSAHH-UHFFFAOYSA-N
XLogP2.50
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-1-methyl-2-[methyl-[phenyl(pyridin-2-yl)methyl]amino]-6-oxopyrimidine-4-carboxylic acid?
The IUPAC name of 5-ethoxy-1-methyl-2-[methyl-[phenyl(pyridin-2-yl)methyl]amino]-6-oxopyrimidine-4-carboxylic acid (CID 170646697) is 5-ethoxy-1-methyl-2-[methyl-[phenyl(pyridin-2-yl)methyl]amino]-6-oxopyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-ethoxy-1-methyl-2-[methyl-[phenyl(pyridin-2-yl)methyl]amino]-6-oxopyrimidine-4-carboxylic acid?
The canonical SMILES for 5-ethoxy-1-methyl-2-[methyl-[phenyl(pyridin-2-yl)methyl]amino]-6-oxopyrimidine-4-carboxylic acid is CCOc1c(C(=O)O)nc(N(C)C(c2ccccc2)c2ccccn2)n(C)c1=O.
What is the InChIKey of 5-ethoxy-1-methyl-2-[methyl-[phenyl(pyridin-2-yl)methyl]amino]-6-oxopyrimidine-4-carboxylic acid?
The InChIKey is JELHRHWVXSSAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-4-29-18-16(20(27)28)23-21(25(3)19(18)26)24(2)17(14-10-6-5-7-11-14)15-12-8-9-13-22-15/h5-13,17H,4H2,1-3H3,(H,27,28).
What are the key properties of 5-ethoxy-1-methyl-2-[methyl-[phenyl(pyridin-2-yl)methyl]amino]-6-oxopyrimidine-4-carboxylic acid?
5-ethoxy-1-methyl-2-[methyl-[phenyl(pyridin-2-yl)methyl]amino]-6-oxopyrimidine-4-carboxylic acid has a molecular weight of 394.43 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-1-methyl-2-[methyl-[phenyl(pyridin-2-yl)methyl]amino]-6-oxopyrimidine-4-carboxylic acid is sourced from PubChem (CID 170646697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).