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

C21H21FN4O3 — CID 135446285

IUPAC2-[4-[(dimethylamino)methyl]phenyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCN(C)Cc1ccc(-c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)[nH]2)cc1
InChIInChI=1S/C21H21FN4O3/c1-26(2)12-14-3-7-15(8-4-14)19-24-17(18(27)21(29)25-19)20(28)23-11-13-5-9-16(22)10-6-13/h3-10,27H,11-12H2,1-2H3,(H,23,28)(H,24,25,29)
InChIKeyKOSRASXRLMWHEB-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.27
Rot. Bonds6

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

2-[4-[(dimethylamino)methyl]phenyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 135446285) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 2-[4-[(dimethylamino)methyl]phenyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[4-[(dimethylamino)methyl]phenyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID135446285
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name2-[4-[(dimethylamino)methyl]phenyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCN(C)Cc1ccc(-c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)[nH]2)cc1
InChIInChI=1S/C21H21FN4O3/c1-26(2)12-14-3-7-15(8-4-14)19-24-17(18(27)21(29)25-19)20(28)23-11-13-5-9-16(22)10-6-13/h3-10,27H,11-12H2,1-2H3,(H,23,28)(H,24,25,29)
InChIKeyKOSRASXRLMWHEB-UHFFFAOYSA-N
XLogP2.27
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 ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(dimethylamino)methyl]phenyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of 2-[4-[(dimethylamino)methyl]phenyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide (CID 135446285) is 2-[4-[(dimethylamino)methyl]phenyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[4-[(dimethylamino)methyl]phenyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 2-[4-[(dimethylamino)methyl]phenyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide is CN(C)Cc1ccc(-c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)[nH]2)cc1.
What is the InChIKey of 2-[4-[(dimethylamino)methyl]phenyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is KOSRASXRLMWHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-26(2)12-14-3-7-15(8-4-14)19-24-17(18(27)21(29)25-19)20(28)23-11-13-5-9-16(22)10-6-13/h3-10,27H,11-12H2,1-2H3,(H,23,28)(H,24,25,29).
What are the key properties of 2-[4-[(dimethylamino)methyl]phenyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide?
2-[4-[(dimethylamino)methyl]phenyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 396.42 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(dimethylamino)methyl]phenyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 135446285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).