3-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[(4-propoxyphenyl)methyl]benzamide

C27H25FN4O2 — CID 46331193

IUPAC3-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[(4-propoxyphenyl)methyl]benzamide
SMILESCCCOc1ccc(CNC(=O)c2cccc(Nc3ccnc(-c4ccc(F)cc4)n3)c2)cc1
InChIInChI=1S/C27H25FN4O2/c1-2-16-34-24-12-6-19(7-13-24)18-30-27(33)21-4-3-5-23(17-21)31-25-14-15-29-26(32-25)20-8-10-22(28)11-9-20/h3-15,17H,2,16,18H2,1H3,(H,30,33)(H,29,31,32)
InChIKeyHTVKFBVUPLZRKY-UHFFFAOYSA-N
MW456.52 g/mol
LogP5.75
Rot. Bonds9

About 3-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[(4-propoxyphenyl)methyl]benzamide

3-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[(4-propoxyphenyl)methyl]benzamide (PubChem CID 46331193) has the molecular formula C27H25FN4O2 and a molecular weight of 456.52 g/mol. Its IUPAC name is 3-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[(4-propoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name3-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[(4-propoxyphenyl)methyl]benzamide
PubChem CID46331193
Molecular FormulaC27H25FN4O2
Molecular Weight456.52 g/mol
Exact Mass456.20
IUPAC Name3-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[(4-propoxyphenyl)methyl]benzamide
SMILESCCCOc1ccc(CNC(=O)c2cccc(Nc3ccnc(-c4ccc(F)cc4)n3)c2)cc1
InChIInChI=1S/C27H25FN4O2/c1-2-16-34-24-12-6-19(7-13-24)18-30-27(33)21-4-3-5-23(17-21)31-25-14-15-29-26(32-25)20-8-10-22(28)11-9-20/h3-15,17H,2,16,18H2,1H3,(H,30,33)(H,29,31,32)
InChIKeyHTVKFBVUPLZRKY-UHFFFAOYSA-N
XLogP5.75
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-fluorophenyl)methyl]-3-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46331192
4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(4-propoxyphenyl)methyl]benzamide
CID 53078307
4-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[(4-methoxyphenyl)methyl]benzamide
CID 53078203
N-benzyl-3-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46331347
3-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzamide
CID 46331137
N-[(4-methoxyphenyl)methyl]-3-[[2-(3-methylphenyl)pyrimidin-4-yl]amino]benzamide
CID 46331135
3-[(2-phenylpyrimidin-4-yl)amino]-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 46331407
N-[(4-fluorophenyl)methyl]-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108808510
4-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-propylbenzamide
CID 53078145
N-benzyl-4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 53078308
4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(3-methoxyphenyl)methyl]benzamide
CID 53078315
N-(2-methylpropyl)-3-[(2-phenylpyrimidin-4-yl)amino]benzamide
CID 46331360

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[(4-propoxyphenyl)methyl]benzamide?
The IUPAC name of 3-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[(4-propoxyphenyl)methyl]benzamide (CID 46331193) is 3-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[(4-propoxyphenyl)methyl]benzamide.
What is the SMILES notation for 3-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[(4-propoxyphenyl)methyl]benzamide?
The canonical SMILES for 3-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[(4-propoxyphenyl)methyl]benzamide is CCCOc1ccc(CNC(=O)c2cccc(Nc3ccnc(-c4ccc(F)cc4)n3)c2)cc1.
What is the InChIKey of 3-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[(4-propoxyphenyl)methyl]benzamide?
The InChIKey is HTVKFBVUPLZRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O2/c1-2-16-34-24-12-6-19(7-13-24)18-30-27(33)21-4-3-5-23(17-21)31-25-14-15-29-26(32-25)20-8-10-22(28)11-9-20/h3-15,17H,2,16,18H2,1H3,(H,30,33)(H,29,31,32).
What are the key properties of 3-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[(4-propoxyphenyl)methyl]benzamide?
3-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[(4-propoxyphenyl)methyl]benzamide has a molecular weight of 456.52 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[(4-propoxyphenyl)methyl]benzamide is sourced from PubChem (CID 46331193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).