4-[(4R)-5-(cyclopropanecarbonyl)-3-[2-(diethylamino)ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzonitrile

C29H31F3N4O2 — CID 59684828

About 4-[(4R)-5-(cyclopropanecarbonyl)-3-[2-(diethylamino)ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzonitrile

4-[(4R)-5-(cyclopropanecarbonyl)-3-[2-(diethylamino)ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzonitrile (PubChem CID 59684828) has the molecular formula C29H31F3N4O2 and a molecular weight of 524.59 g/mol. Its IUPAC name is 4-[(4R)-5-(cyclopropanecarbonyl)-3-[2-(diethylamino)ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(4R)-5-(cyclopropanecarbonyl)-3-[2-(diethylamino)ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzonitrile
• PubChem CID: 59684828
• Molecular Formula: C29H31F3N4O2
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.24
• IUPAC Name: 4-[(4R)-5-(cyclopropanecarbonyl)-3-[2-(diethylamino)ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzonitrile
• SMILES: CCN(CC)CCN1C(=O)N(c2cccc(C(F)(F)F)c2)C(C)=C(C(=O)C2CC2)[C@H]1c1ccc(C#N)cc1
• InChI: InChI=1S/C29H31F3N4O2/c1-4-34(5-2)15-16-35-26(21-11-9-20(18-33)10-12-21)25(27(37)22-13-14-22)19(3)36(28(35)38)24-8-6-7-23(17-24)29(30,31)32/h6-12,17,22,26H,4-5,13-16H2,1-3H3/t26-/m1/s1
• InChIKey: GJCITOIBSHIRAZ-AREMUKBSSA-N
• XLogP: 6.16
• TPSA: 67.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-5-(cyclopropanecarbonyl)-3-[2-(diethylamino)ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzonitrile?

The IUPAC name of 4-[(4R)-5-(cyclopropanecarbonyl)-3-[2-(diethylamino)ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzonitrile (CID 59684828) is 4-[(4R)-5-(cyclopropanecarbonyl)-3-[2-(diethylamino)ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 4-[(4R)-5-(cyclopropanecarbonyl)-3-[2-(diethylamino)ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 4-[(4R)-5-(cyclopropanecarbonyl)-3-[2-(diethylamino)ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzonitrile is CCN(CC)CCN1C(=O)N(c2cccc(C(F)(F)F)c2)C(C)=C(C(=O)C2CC2)[C@H]1c1ccc(C#N)cc1.

What is the InChIKey of 4-[(4R)-5-(cyclopropanecarbonyl)-3-[2-(diethylamino)ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzonitrile?

The InChIKey is GJCITOIBSHIRAZ-AREMUKBSSA-N. The full InChI is InChI=1S/C29H31F3N4O2/c1-4-34(5-2)15-16-35-26(21-11-9-20(18-33)10-12-21)25(27(37)22-13-14-22)19(3)36(28(35)38)24-8-6-7-23(17-24)29(30,31)32/h6-12,17,22,26H,4-5,13-16H2,1-3H3/t26-/m1/s1.

What are the key properties of 4-[(4R)-5-(cyclopropanecarbonyl)-3-[2-(diethylamino)ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzonitrile?

4-[(4R)-5-(cyclopropanecarbonyl)-3-[2-(diethylamino)ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzonitrile has a molecular weight of 524.59 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R)-5-(cyclopropanecarbonyl)-3-[2-(diethylamino)ethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 59684828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).