1-[2-[ethyl(3,3,3-trifluoropropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]-3-(4-methylphenyl)urea

C24H24F3N9O — CID 146320646

About 1-[2-[ethyl(3,3,3-trifluoropropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]-3-(4-methylphenyl)urea

1-[2-[ethyl(3,3,3-trifluoropropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]-3-(4-methylphenyl)urea (PubChem CID 146320646) has the molecular formula C24H24F3N9O and a molecular weight of 511.51 g/mol. Its IUPAC name is 1-[2-[ethyl(3,3,3-trifluoropropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]-3-(4-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[2-[ethyl(3,3,3-trifluoropropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]-3-(4-methylphenyl)urea
• PubChem CID: 146320646
• Molecular Formula: C24H24F3N9O
• Molecular Weight: 511.51 g/mol
• Exact Mass: 511.21
• IUPAC Name: 1-[2-[ethyl(3,3,3-trifluoropropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]-3-(4-methylphenyl)urea
• SMILES: CCN(CCC(F)(F)F)c1nc(NC(=O)Nc2ccc(C)cc2)cc(-c2ccccc2-c2nn[nH]n2)n1
• InChI: InChI=1S/C24H24F3N9O/c1-3-36(13-12-24(25,26)27)22-29-19(17-6-4-5-7-18(17)21-32-34-35-33-21)14-20(30-22)31-23(37)28-16-10-8-15(2)9-11-16/h4-11,14H,3,12-13H2,1-2H3,(H,32,33,34,35)(H2,28,29,30,31,37)
• InChIKey: NQQWAFMDDVGWIY-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 124.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.51
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[ethyl(3,3,3-trifluoropropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]-3-(4-methylphenyl)urea?

The IUPAC name of 1-[2-[ethyl(3,3,3-trifluoropropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]-3-(4-methylphenyl)urea (CID 146320646) is 1-[2-[ethyl(3,3,3-trifluoropropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]-3-(4-methylphenyl)urea.

What is the SMILES notation for 1-[2-[ethyl(3,3,3-trifluoropropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]-3-(4-methylphenyl)urea?

The canonical SMILES for 1-[2-[ethyl(3,3,3-trifluoropropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]-3-(4-methylphenyl)urea is CCN(CCC(F)(F)F)c1nc(NC(=O)Nc2ccc(C)cc2)cc(-c2ccccc2-c2nn[nH]n2)n1.

What is the InChIKey of 1-[2-[ethyl(3,3,3-trifluoropropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]-3-(4-methylphenyl)urea?

The InChIKey is NQQWAFMDDVGWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N9O/c1-3-36(13-12-24(25,26)27)22-29-19(17-6-4-5-7-18(17)21-32-34-35-33-21)14-20(30-22)31-23(37)28-16-10-8-15(2)9-11-16/h4-11,14H,3,12-13H2,1-2H3,(H,32,33,34,35)(H2,28,29,30,31,37).

What are the key properties of 1-[2-[ethyl(3,3,3-trifluoropropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]-3-(4-methylphenyl)urea?

1-[2-[ethyl(3,3,3-trifluoropropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]-3-(4-methylphenyl)urea has a molecular weight of 511.51 g/mol, XLogP of 5.05, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[ethyl(3,3,3-trifluoropropyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-yl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 146320646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).