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

C28H27FN4O2 — CID 11305926

IUPAC2-[benzyl(methyl)amino]-N-[3-(3-fluorophenyl)-3-hydroxypropyl]-4-phenylpyrimidine-5-carboxamide
SMILESCN(Cc1ccccc1)c1ncc(C(=O)NCCC(O)c2cccc(F)c2)c(-c2ccccc2)n1
InChIInChI=1S/C28H27FN4O2/c1-33(19-20-9-4-2-5-10-20)28-31-18-24(26(32-28)21-11-6-3-7-12-21)27(35)30-16-15-25(34)22-13-8-14-23(29)17-22/h2-14,17-18,25,34H,15-16,19H2,1H3,(H,30,35)
InChIKeyRAVWAIFGGXMVNV-UHFFFAOYSA-N
MW470.55 g/mol
LogP4.77
Rot. Bonds9

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

2-[benzyl(methyl)amino]-N-[3-(3-fluorophenyl)-3-hydroxypropyl]-4-phenylpyrimidine-5-carboxamide (PubChem CID 11305926) has the molecular formula C28H27FN4O2 and a molecular weight of 470.55 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-N-[3-(3-fluorophenyl)-3-hydroxypropyl]-4-phenylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]-N-[3-(3-fluorophenyl)-3-hydroxypropyl]-4-phenylpyrimidine-5-carboxamide
PubChem CID11305926
Molecular FormulaC28H27FN4O2
Molecular Weight470.55 g/mol
Exact Mass470.21
IUPAC Name2-[benzyl(methyl)amino]-N-[3-(3-fluorophenyl)-3-hydroxypropyl]-4-phenylpyrimidine-5-carboxamide
SMILESCN(Cc1ccccc1)c1ncc(C(=O)NCCC(O)c2cccc(F)c2)c(-c2ccccc2)n1
InChIInChI=1S/C28H27FN4O2/c1-33(19-20-9-4-2-5-10-20)28-31-18-24(26(32-28)21-11-6-3-7-12-21)27(35)30-16-15-25(34)22-13-8-14-23(29)17-22/h2-14,17-18,25,34H,15-16,19H2,1H3,(H,30,35)
InChIKeyRAVWAIFGGXMVNV-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

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Related Compounds

1-[2-fluoro-4-(6-{[(2R)-2-hydroxy-2-phenyl-ethyl]amino}-pyrimidin-4-yl)-phenyl]ethanone
CID 44204237
2-(1-(4-Phenylpyrimidin-2-yl)piperazine-4-carboxamido)benzoic acid
CID 16048992
[4-[5-[2-(6-Amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone
CID 58073017
4-[(2-Hydroxy-2-phenylethyl)amino]quinazoline-8-carboxamide
CID 66763234
1-[(2-Amino-4-phenylpyrimidin-5-yl)carbonyl]-4-(hydroxymethyl)piperidin-4-ol
CID 56739839
2-(ethylamino)-N-[(1S,2R)-2-hydroxy-1-methyl-2-phenylethyl]-5-pyrimidinecarboxamide
CID 72845464
4-(3,5-Difluorophenyl)-2-[(2-methoxyethyl)amino]pyrimidine-5-carboxylic acid
CID 91915962
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(4-hydroxycyclohexyl)benzamide
CID 90314430
US12509424, Example 204
CID 156753229
trans-N-[4-[[5-fluoro-4-[3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 172590674
2-[(3-Methoxypropyl)amino]-4-phenylpyrimidine-5-carboxylic acid
CID 71794361
5-{[2-(4-Fluorophenyl)morpholin-4-yl]carbonyl}-4-phenylpyrimidin-2-amine
CID 56875070

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]-N-[3-(3-fluorophenyl)-3-hydroxypropyl]-4-phenylpyrimidine-5-carboxamide?
The IUPAC name of 2-[benzyl(methyl)amino]-N-[3-(3-fluorophenyl)-3-hydroxypropyl]-4-phenylpyrimidine-5-carboxamide (CID 11305926) is 2-[benzyl(methyl)amino]-N-[3-(3-fluorophenyl)-3-hydroxypropyl]-4-phenylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[benzyl(methyl)amino]-N-[3-(3-fluorophenyl)-3-hydroxypropyl]-4-phenylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[benzyl(methyl)amino]-N-[3-(3-fluorophenyl)-3-hydroxypropyl]-4-phenylpyrimidine-5-carboxamide is CN(Cc1ccccc1)c1ncc(C(=O)NCCC(O)c2cccc(F)c2)c(-c2ccccc2)n1.
What is the InChIKey of 2-[benzyl(methyl)amino]-N-[3-(3-fluorophenyl)-3-hydroxypropyl]-4-phenylpyrimidine-5-carboxamide?
The InChIKey is RAVWAIFGGXMVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O2/c1-33(19-20-9-4-2-5-10-20)28-31-18-24(26(32-28)21-11-6-3-7-12-21)27(35)30-16-15-25(34)22-13-8-14-23(29)17-22/h2-14,17-18,25,34H,15-16,19H2,1H3,(H,30,35).
What are the key properties of 2-[benzyl(methyl)amino]-N-[3-(3-fluorophenyl)-3-hydroxypropyl]-4-phenylpyrimidine-5-carboxamide?
2-[benzyl(methyl)amino]-N-[3-(3-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-(3-fluorophenyl)-3-hydroxypropyl]-4-phenylpyrimidine-5-carboxamide is sourced from PubChem (CID 11305926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).