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

C25H28FN5O3 — CID 54712021

IUPACN-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxopyrimidine-4-carboxamide
SMILESCN1CCN(Cc2ccc(-c3nc(C(=O)NCc4ccc(F)cc4)c(O)c(=O)n3C)cc2)CC1
InChIInChI=1S/C25H28FN5O3/c1-29-11-13-31(14-12-29)16-18-3-7-19(8-4-18)23-28-21(22(32)25(34)30(23)2)24(33)27-15-17-5-9-20(26)10-6-17/h3-10,32H,11-16H2,1-2H3,(H,27,33)
InChIKeyKWUIATNUCFQSAW-UHFFFAOYSA-N
MW465.53 g/mol
LogP1.97
Rot. Bonds6

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

N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxopyrimidine-4-carboxamide (PubChem CID 54712021) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxopyrimidine-4-carboxamide
PubChem CID54712021
Molecular FormulaC25H28FN5O3
Molecular Weight465.53 g/mol
Exact Mass465.22
IUPAC NameN-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxopyrimidine-4-carboxamide
SMILESCN1CCN(Cc2ccc(-c3nc(C(=O)NCc4ccc(F)cc4)c(O)c(=O)n3C)cc2)CC1
InChIInChI=1S/C25H28FN5O3/c1-29-11-13-31(14-12-29)16-18-3-7-19(8-4-18)23-28-21(22(32)25(34)30(23)2)24(33)27-15-17-5-9-20(26)10-6-17/h3-10,32H,11-16H2,1-2H3,(H,27,33)
InChIKeyKWUIATNUCFQSAW-UHFFFAOYSA-N
XLogP1.97
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
CID 54680245
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
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[[[2-(4-methylpiperazin-1-yl)acetyl]amino]methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 135602038
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
N-[(4-fluorophenyl)methyl]-3-hydroxy-7-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide
CID 57494495
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
3-(4-fluorophenyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]propanamide
CID 55841098
N-[(3,4-dimethylphenyl)methyl]-5-hydroxy-2-(4-methoxyphenyl)-1-methyl-6-oxopyrimidine-4-carboxamide
CID 54711752
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[(2S)-5-methylpyrrolidin-2-yl]-6-oxopyrimidine-4-carboxamide
CID 54677637

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxopyrimidine-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxopyrimidine-4-carboxamide (CID 54712021) is N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxopyrimidine-4-carboxamide is CN1CCN(Cc2ccc(-c3nc(C(=O)NCc4ccc(F)cc4)c(O)c(=O)n3C)cc2)CC1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxopyrimidine-4-carboxamide?
The InChIKey is KWUIATNUCFQSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3/c1-29-11-13-31(14-12-29)16-18-3-7-19(8-4-18)23-28-21(22(32)25(34)30(23)2)24(33)27-15-17-5-9-20(26)10-6-17/h3-10,32H,11-16H2,1-2H3,(H,27,33).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxopyrimidine-4-carboxamide?
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxopyrimidine-4-carboxamide has a molecular weight of 465.53 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 54712021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).