N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide

C22H23FN6O3 — CID 54681991

IUPACN-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide
SMILESCn1c(N2CCN(c3ccccn3)CC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIInChI=1S/C22H23FN6O3/c1-27-21(32)19(30)18(20(31)25-14-15-5-7-16(23)8-6-15)26-22(27)29-12-10-28(11-13-29)17-4-2-3-9-24-17/h2-9,30H,10-14H2,1H3,(H,25,31)
InChIKeyBMAPDSTZFXYFCD-UHFFFAOYSA-N
MW438.46 g/mol
LogP1.28
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide

N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide (PubChem CID 54681991) has the molecular formula C22H23FN6O3 and a molecular weight of 438.46 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide
PubChem CID54681991
Molecular FormulaC22H23FN6O3
Molecular Weight438.46 g/mol
Exact Mass438.18
IUPAC NameN-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide
SMILESCn1c(N2CCN(c3ccccn3)CC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIInChI=1S/C22H23FN6O3/c1-27-21(32)19(30)18(20(31)25-14-15-5-7-16(23)8-6-15)26-22(27)29-12-10-28(11-13-29)17-4-2-3-9-24-17/h2-9,30H,10-14H2,1H3,(H,25,31)
InChIKeyBMAPDSTZFXYFCD-UHFFFAOYSA-N
XLogP1.28
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-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

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide (CID 54681991) is N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide is Cn1c(N2CCN(c3ccccn3)CC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide?
The InChIKey is BMAPDSTZFXYFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O3/c1-27-21(32)19(30)18(20(31)25-14-15-5-7-16(23)8-6-15)26-22(27)29-12-10-28(11-13-29)17-4-2-3-9-24-17/h2-9,30H,10-14H2,1H3,(H,25,31).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide?
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide has a molecular weight of 438.46 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 54681991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).