3-[2-[(1-phenylcyclopropyl)amino]pyrimidine-5-carbonyl]benzonitrile

C21H16N4O — CID 134539213

IUPAC3-[2-[(1-phenylcyclopropyl)amino]pyrimidine-5-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)c2cnc(NC3(c4ccccc4)CC3)nc2)c1
InChIInChI=1S/C21H16N4O/c22-12-15-5-4-6-16(11-15)19(26)17-13-23-20(24-14-17)25-21(9-10-21)18-7-2-1-3-8-18/h1-8,11,13-14H,9-10H2,(H,23,24,25)
InChIKeyJEKMZYUDLRSXLF-UHFFFAOYSA-N
MW340.39 g/mol
LogP3.68
Rot. Bonds5

About 3-[2-[(1-phenylcyclopropyl)amino]pyrimidine-5-carbonyl]benzonitrile

3-[2-[(1-phenylcyclopropyl)amino]pyrimidine-5-carbonyl]benzonitrile (PubChem CID 134539213) has the molecular formula C21H16N4O and a molecular weight of 340.39 g/mol. Its IUPAC name is 3-[2-[(1-phenylcyclopropyl)amino]pyrimidine-5-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[(1-phenylcyclopropyl)amino]pyrimidine-5-carbonyl]benzonitrile
PubChem CID134539213
Molecular FormulaC21H16N4O
Molecular Weight340.39 g/mol
Exact Mass340.13
IUPAC Name3-[2-[(1-phenylcyclopropyl)amino]pyrimidine-5-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)c2cnc(NC3(c4ccccc4)CC3)nc2)c1
InChIInChI=1S/C21H16N4O/c22-12-15-5-4-6-16(11-15)19(26)17-13-23-20(24-14-17)25-21(9-10-21)18-7-2-1-3-8-18/h1-8,11,13-14H,9-10H2,(H,23,24,25)
InChIKeyJEKMZYUDLRSXLF-UHFFFAOYSA-N
XLogP3.68
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-phenylcyclopropyl)amino]pyrimidine-5-carbonyl]benzonitrile?
The IUPAC name of 3-[2-[(1-phenylcyclopropyl)amino]pyrimidine-5-carbonyl]benzonitrile (CID 134539213) is 3-[2-[(1-phenylcyclopropyl)amino]pyrimidine-5-carbonyl]benzonitrile.
What is the SMILES notation for 3-[2-[(1-phenylcyclopropyl)amino]pyrimidine-5-carbonyl]benzonitrile?
The canonical SMILES for 3-[2-[(1-phenylcyclopropyl)amino]pyrimidine-5-carbonyl]benzonitrile is N#Cc1cccc(C(=O)c2cnc(NC3(c4ccccc4)CC3)nc2)c1.
What is the InChIKey of 3-[2-[(1-phenylcyclopropyl)amino]pyrimidine-5-carbonyl]benzonitrile?
The InChIKey is JEKMZYUDLRSXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O/c22-12-15-5-4-6-16(11-15)19(26)17-13-23-20(24-14-17)25-21(9-10-21)18-7-2-1-3-8-18/h1-8,11,13-14H,9-10H2,(H,23,24,25).
What are the key properties of 3-[2-[(1-phenylcyclopropyl)amino]pyrimidine-5-carbonyl]benzonitrile?
3-[2-[(1-phenylcyclopropyl)amino]pyrimidine-5-carbonyl]benzonitrile has a molecular weight of 340.39 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-phenylcyclopropyl)amino]pyrimidine-5-carbonyl]benzonitrile is sourced from PubChem (CID 134539213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).