2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide

C26H30FN5O3 — CID 54680245

IUPAC2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCCN1CCN(Cc2ccc(-c3nc(C(=O)NCc4ccc(F)cc4)c(O)c(=O)n3C)cc2)CC1
InChIInChI=1S/C26H30FN5O3/c1-3-31-12-14-32(15-13-31)17-19-4-8-20(9-5-19)24-29-22(23(33)26(35)30(24)2)25(34)28-16-18-6-10-21(27)11-7-18/h4-11,33H,3,12-17H2,1-2H3,(H,28,34)
InChIKeyBMBDLWHCVPMPIC-UHFFFAOYSA-N
MW479.56 g/mol
LogP2.36
Rot. Bonds7

About 2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide

2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide (PubChem CID 54680245) has the molecular formula C26H30FN5O3 and a molecular weight of 479.56 g/mol. Its IUPAC name is 2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
PubChem CID54680245
Molecular FormulaC26H30FN5O3
Molecular Weight479.56 g/mol
Exact Mass479.23
IUPAC Name2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCCN1CCN(Cc2ccc(-c3nc(C(=O)NCc4ccc(F)cc4)c(O)c(=O)n3C)cc2)CC1
InChIInChI=1S/C26H30FN5O3/c1-3-31-12-14-32(15-13-31)17-19-4-8-20(9-5-19)24-29-22(23(33)26(35)30(24)2)25(34)28-16-18-6-10-21(27)11-7-18/h4-11,33H,3,12-17H2,1-2H3,(H,28,34)
InChIKeyBMBDLWHCVPMPIC-UHFFFAOYSA-N
XLogP2.36
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxopyrimidine-4-carboxamide
CID 54712021
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[4-(morpholin-4-ylmethyl)phenyl]-6-oxopyrimidine-4-carboxamide
CID 54712036
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-1-methyl-6-oxopyrimidine-4-carboxamide
CID 58786841
8-benzyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide
CID 54698312
2-cyclopentyl-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
CID 146000243
N-[(4-fluorophenyl)methyl]-6-hydroxy-1-methyl-5-oxo-2,3-dihydroimidazo[1,2-a]pyrimidine-7-carboxamide
CID 54680789
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-1-methyl-6-oxopyrimidine-4-carboxamide
CID 54682044
N-[(3,4-dimethylphenyl)methyl]-5-hydroxy-2-(4-methoxyphenyl)-1-methyl-6-oxopyrimidine-4-carboxamide
CID 54711752
1-butyl-N-[(4-fluorophenyl)methyl]-6-hydroxy-5-oxo-2,3-dihydroimidazo[1,2-a]pyrimidine-7-carboxamide
CID 54680806
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[(2S)-5-methylpyrrolidin-2-yl]-6-oxopyrimidine-4-carboxamide
CID 54677637
3-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperazine-1-carboxylic acid
CID 54711986
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methyl-4-methylsulfanylpiperazin-2-yl)-6-oxopyrimidine-4-carboxamide
CID 87538420

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The IUPAC name of 2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide (CID 54680245) is 2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for 2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for 2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide is CCN1CCN(Cc2ccc(-c3nc(C(=O)NCc4ccc(F)cc4)c(O)c(=O)n3C)cc2)CC1.
What is the InChIKey of 2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The InChIKey is BMBDLWHCVPMPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O3/c1-3-31-12-14-32(15-13-31)17-19-4-8-20(9-5-19)24-29-22(23(33)26(35)30(24)2)25(34)28-16-18-6-10-21(27)11-7-18/h4-11,33H,3,12-17H2,1-2H3,(H,28,34).
What are the key properties of 2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide has a molecular weight of 479.56 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 54680245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).