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

C21H27FN6O4 — CID 54677500

IUPAC2-[4-(ethylcarbamoyl)-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCCNC(=O)N1CCN(C)C(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)C1
InChIInChI=1S/C21H27FN6O4/c1-4-23-21(32)28-10-9-26(2)15(12-28)18-25-16(17(29)20(31)27(18)3)19(30)24-11-13-5-7-14(22)8-6-13/h5-8,15,29H,4,9-12H2,1-3H3,(H,23,32)(H,24,30)
InChIKeyGKNZGRCDXKQFMJ-UHFFFAOYSA-N
MW446.48 g/mol
LogP0.57
Rot. Bonds5

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

2-[4-(ethylcarbamoyl)-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide (PubChem CID 54677500) has the molecular formula C21H27FN6O4 and a molecular weight of 446.48 g/mol. Its IUPAC name is 2-[4-(ethylcarbamoyl)-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[4-(ethylcarbamoyl)-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
PubChem CID54677500
Molecular FormulaC21H27FN6O4
Molecular Weight446.48 g/mol
Exact Mass446.21
IUPAC Name2-[4-(ethylcarbamoyl)-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCCNC(=O)N1CCN(C)C(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)C1
InChIInChI=1S/C21H27FN6O4/c1-4-23-21(32)28-10-9-26(2)15(12-28)18-25-16(17(29)20(31)27(18)3)19(30)24-11-13-5-7-14(22)8-6-13/h5-8,15,29H,4,9-12H2,1-3H3,(H,23,32)(H,24,30)
InChIKeyGKNZGRCDXKQFMJ-UHFFFAOYSA-N
XLogP0.57
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[4-(ethylcarbamoyl)-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bms-707035
CID 54682040
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(ethylcarbamoyl)-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The IUPAC name of 2-[4-(ethylcarbamoyl)-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide (CID 54677500) is 2-[4-(ethylcarbamoyl)-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for 2-[4-(ethylcarbamoyl)-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for 2-[4-(ethylcarbamoyl)-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide is CCNC(=O)N1CCN(C)C(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)C1.
What is the InChIKey of 2-[4-(ethylcarbamoyl)-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
The InChIKey is GKNZGRCDXKQFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O4/c1-4-23-21(32)28-10-9-26(2)15(12-28)18-25-16(17(29)20(31)27(18)3)19(30)24-11-13-5-7-14(22)8-6-13/h5-8,15,29H,4,9-12H2,1-3H3,(H,23,32)(H,24,30).
What are the key properties of 2-[4-(ethylcarbamoyl)-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide?
2-[4-(ethylcarbamoyl)-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide has a molecular weight of 446.48 g/mol, XLogP of 0.57, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(ethylcarbamoyl)-1-methylpiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 54677500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).