4-[5-[(3,5-dimethylphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-3,4-dihydro-2H-pyridine-1-carboxylic acid

C21H24N4O3 — CID 90100969

IUPAC4-[5-[(3,5-dimethylphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-3,4-dihydro-2H-pyridine-1-carboxylic acid
SMILESCc1cc(C)cc(CNC(=O)c2cnc(C)nc2C2C=CN(C(=O)O)CC2)c1
InChIInChI=1S/C21H24N4O3/c1-13-8-14(2)10-16(9-13)11-23-20(26)18-12-22-15(3)24-19(18)17-4-6-25(7-5-17)21(27)28/h4,6,8-10,12,17H,5,7,11H2,1-3H3,(H,23,26)(H,27,28)
InChIKeyOKGQVKPHABWCMZ-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.31
Rot. Bonds4

About 4-[5-[(3,5-dimethylphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-3,4-dihydro-2H-pyridine-1-carboxylic acid

4-[5-[(3,5-dimethylphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-3,4-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 90100969) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 4-[5-[(3,5-dimethylphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-3,4-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[(3,5-dimethylphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-3,4-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID90100969
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name4-[5-[(3,5-dimethylphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-3,4-dihydro-2H-pyridine-1-carboxylic acid
SMILESCc1cc(C)cc(CNC(=O)c2cnc(C)nc2C2C=CN(C(=O)O)CC2)c1
InChIInChI=1S/C21H24N4O3/c1-13-8-14(2)10-16(9-13)11-23-20(26)18-12-22-15(3)24-19(18)17-4-6-25(7-5-17)21(27)28/h4,6,8-10,12,17H,5,7,11H2,1-3H3,(H,23,26)(H,27,28)
InChIKeyOKGQVKPHABWCMZ-UHFFFAOYSA-N
XLogP3.31
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3,5-dimethylphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-3,4-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-[5-[(3,5-dimethylphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-3,4-dihydro-2H-pyridine-1-carboxylic acid (CID 90100969) is 4-[5-[(3,5-dimethylphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-3,4-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-[5-[(3,5-dimethylphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-3,4-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-[5-[(3,5-dimethylphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-3,4-dihydro-2H-pyridine-1-carboxylic acid is Cc1cc(C)cc(CNC(=O)c2cnc(C)nc2C2C=CN(C(=O)O)CC2)c1.
What is the InChIKey of 4-[5-[(3,5-dimethylphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-3,4-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is OKGQVKPHABWCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-13-8-14(2)10-16(9-13)11-23-20(26)18-12-22-15(3)24-19(18)17-4-6-25(7-5-17)21(27)28/h4,6,8-10,12,17H,5,7,11H2,1-3H3,(H,23,26)(H,27,28).
What are the key properties of 4-[5-[(3,5-dimethylphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-3,4-dihydro-2H-pyridine-1-carboxylic acid?
4-[5-[(3,5-dimethylphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-3,4-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 380.45 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3,5-dimethylphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]-3,4-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 90100969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).