2-[dimethylamino(phenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide

C21H21FN4O3 — CID 135446276

IUPAC2-[dimethylamino(phenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCN(C)C(c1ccccc1)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1
InChIInChI=1S/C21H21FN4O3/c1-26(2)17(14-6-4-3-5-7-14)19-24-16(18(27)21(29)25-19)20(28)23-12-13-8-10-15(22)11-9-13/h3-11,17,27H,12H2,1-2H3,(H,23,28)(H,24,25,29)
InChIKeyRUBHAOAJRSDKHD-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.20
Rot. Bonds6

About 2-[dimethylamino(phenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide

2-[dimethylamino(phenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 135446276) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 2-[dimethylamino(phenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[dimethylamino(phenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID135446276
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name2-[dimethylamino(phenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCN(C)C(c1ccccc1)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1
InChIInChI=1S/C21H21FN4O3/c1-26(2)17(14-6-4-3-5-7-14)19-24-16(18(27)21(29)25-19)20(28)23-12-13-8-10-15(22)11-9-13/h3-11,17,27H,12H2,1-2H3,(H,23,28)(H,24,25,29)
InChIKeyRUBHAOAJRSDKHD-UHFFFAOYSA-N
XLogP2.20
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[dimethylamino(phenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of 2-[dimethylamino(phenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide (CID 135446276) is 2-[dimethylamino(phenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[dimethylamino(phenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 2-[dimethylamino(phenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide is CN(C)C(c1ccccc1)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1.
What is the InChIKey of 2-[dimethylamino(phenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is RUBHAOAJRSDKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-26(2)17(14-6-4-3-5-7-14)19-24-16(18(27)21(29)25-19)20(28)23-12-13-8-10-15(22)11-9-13/h3-11,17,27H,12H2,1-2H3,(H,23,28)(H,24,25,29).
What are the key properties of 2-[dimethylamino(phenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide?
2-[dimethylamino(phenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 396.42 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethylamino(phenyl)methyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 135446276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).