2-[2-[benzyl(methyl)amino]ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide

C22H23FN4O3 — CID 135446242

IUPAC2-[2-[benzyl(methyl)amino]ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCN(CCc1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1)Cc1ccccc1
InChIInChI=1S/C22H23FN4O3/c1-27(14-16-5-3-2-4-6-16)12-11-18-25-19(20(28)22(30)26-18)21(29)24-13-15-7-9-17(23)10-8-15/h2-10,28H,11-14H2,1H3,(H,24,29)(H,25,26,30)
InChIKeyMOOVXAHCKVMILG-UHFFFAOYSA-N
MW410.45 g/mol
LogP2.22
Rot. Bonds8

About 2-[2-[benzyl(methyl)amino]ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide

2-[2-[benzyl(methyl)amino]ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 135446242) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is 2-[2-[benzyl(methyl)amino]ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[2-[benzyl(methyl)amino]ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID135446242
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Name2-[2-[benzyl(methyl)amino]ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCN(CCc1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1)Cc1ccccc1
InChIInChI=1S/C22H23FN4O3/c1-27(14-16-5-3-2-4-6-16)12-11-18-25-19(20(28)22(30)26-18)21(29)24-13-15-7-9-17(23)10-8-15/h2-10,28H,11-14H2,1H3,(H,24,29)(H,25,26,30)
InChIKeyMOOVXAHCKVMILG-UHFFFAOYSA-N
XLogP2.22
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-fluorophenyl)methyl]-5,6-dihydroxy-2-methylpyrimidine-4-carboxamide
CID 135602046
N-Me-pyrimidone deriv., 24
CID 54677473
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(4-methylmorpholin-3-yl)-6-oxo-pyrimidine-4-carboxamide
CID 54677477
N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-morpholin-3-yl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677504
Tert-butyl 3-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)morpholine-4-carboxylate
CID 54677508
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-(4-methanesulfonyl-1-methylpiperazin-2-yl)-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677514
2-(4-acetyl-1-methylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677537
2-(4-benzoyl-1-methylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677544
2-(1,4-dimethylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-pyrimidine-4-carboxamide
CID 54677551
Tert-butyl 3-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-4-methylpiperazine-1-carboxylate
CID 54677553
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methyl-2-piperidyl)-6-oxo-pyrimidine-4-carboxamide
CID 54677580
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677593

Frequently Asked Questions

What is the IUPAC name of 2-[2-[benzyl(methyl)amino]ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of 2-[2-[benzyl(methyl)amino]ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide (CID 135446242) is 2-[2-[benzyl(methyl)amino]ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[2-[benzyl(methyl)amino]ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 2-[2-[benzyl(methyl)amino]ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide is CN(CCc1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1)Cc1ccccc1.
What is the InChIKey of 2-[2-[benzyl(methyl)amino]ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is MOOVXAHCKVMILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-27(14-16-5-3-2-4-6-16)12-11-18-25-19(20(28)22(30)26-18)21(29)24-13-15-7-9-17(23)10-8-15/h2-10,28H,11-14H2,1H3,(H,24,29)(H,25,26,30).
What are the key properties of 2-[2-[benzyl(methyl)amino]ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide?
2-[2-[benzyl(methyl)amino]ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 410.45 g/mol, XLogP of 2.22, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[benzyl(methyl)amino]ethyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 135446242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).