2-[benzyl(methyl)amino]-N-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-phenylpyrimidine-5-carboxamide

C28H27FN4O2 — CID 11282815

IUPAC2-[benzyl(methyl)amino]-N-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-phenylpyrimidine-5-carboxamide
SMILESCN(Cc1ccccc1)c1ncc(C(=O)NCCC(O)c2ccc(F)cc2)c(-c2ccccc2)n1
InChIInChI=1S/C28H27FN4O2/c1-33(19-20-8-4-2-5-9-20)28-31-18-24(26(32-28)22-10-6-3-7-11-22)27(35)30-17-16-25(34)21-12-14-23(29)15-13-21/h2-15,18,25,34H,16-17,19H2,1H3,(H,30,35)
InChIKeyYHHDYYYKXQPKJA-UHFFFAOYSA-N
MW470.55 g/mol
LogP4.77
Rot. Bonds9

About 2-[benzyl(methyl)amino]-N-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-phenylpyrimidine-5-carboxamide

2-[benzyl(methyl)amino]-N-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-phenylpyrimidine-5-carboxamide (PubChem CID 11282815) has the molecular formula C28H27FN4O2 and a molecular weight of 470.55 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-N-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-phenylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]-N-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-phenylpyrimidine-5-carboxamide
PubChem CID11282815
Molecular FormulaC28H27FN4O2
Molecular Weight470.55 g/mol
Exact Mass470.21
IUPAC Name2-[benzyl(methyl)amino]-N-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-phenylpyrimidine-5-carboxamide
SMILESCN(Cc1ccccc1)c1ncc(C(=O)NCCC(O)c2ccc(F)cc2)c(-c2ccccc2)n1
InChIInChI=1S/C28H27FN4O2/c1-33(19-20-8-4-2-5-9-20)28-31-18-24(26(32-28)22-10-6-3-7-11-22)27(35)30-17-16-25(34)21-12-14-23(29)15-13-21/h2-15,18,25,34H,16-17,19H2,1H3,(H,30,35)
InChIKeyYHHDYYYKXQPKJA-UHFFFAOYSA-N
XLogP4.77
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[benzyl(methyl)amino]-N-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-phenylpyrimidine-5-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 2-[benzyl(methyl)amino]-N-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-phenylpyrimidine-5-carboxamide?
The IUPAC name of 2-[benzyl(methyl)amino]-N-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-phenylpyrimidine-5-carboxamide (CID 11282815) is 2-[benzyl(methyl)amino]-N-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-phenylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[benzyl(methyl)amino]-N-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-phenylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[benzyl(methyl)amino]-N-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-phenylpyrimidine-5-carboxamide is CN(Cc1ccccc1)c1ncc(C(=O)NCCC(O)c2ccc(F)cc2)c(-c2ccccc2)n1.
What is the InChIKey of 2-[benzyl(methyl)amino]-N-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-phenylpyrimidine-5-carboxamide?
The InChIKey is YHHDYYYKXQPKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O2/c1-33(19-20-8-4-2-5-9-20)28-31-18-24(26(32-28)22-10-6-3-7-11-22)27(35)30-17-16-25(34)21-12-14-23(29)15-13-21/h2-15,18,25,34H,16-17,19H2,1H3,(H,30,35).
What are the key properties of 2-[benzyl(methyl)amino]-N-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-phenylpyrimidine-5-carboxamide?
2-[benzyl(methyl)amino]-N-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-phenylpyrimidine-5-carboxamide has a molecular weight of 470.55 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]-N-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-phenylpyrimidine-5-carboxamide is sourced from PubChem (CID 11282815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).