4-N-(2-cyclopropyl-2-ethylpentyl)-6-N-[(4,4-difluoropiperidin-3-yl)methyl]-6-N-methyl-4-N-propyl-2-(trifluoromethyl)pyrimidine-4,6-diamine

C25H40F5N5 — CID 177059865

About 4-N-(2-cyclopropyl-2-ethylpentyl)-6-N-[(4,4-difluoropiperidin-3-yl)methyl]-6-N-methyl-4-N-propyl-2-(trifluoromethyl)pyrimidine-4,6-diamine

4-N-(2-cyclopropyl-2-ethylpentyl)-6-N-[(4,4-difluoropiperidin-3-yl)methyl]-6-N-methyl-4-N-propyl-2-(trifluoromethyl)pyrimidine-4,6-diamine (PubChem CID 177059865) has the molecular formula C25H40F5N5 and a molecular weight of 505.62 g/mol. Its IUPAC name is 4-N-(2-cyclopropyl-2-ethylpentyl)-6-N-[(4,4-difluoropiperidin-3-yl)methyl]-6-N-methyl-4-N-propyl-2-(trifluoromethyl)pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-(2-cyclopropyl-2-ethylpentyl)-6-N-[(4,4-difluoropiperidin-3-yl)methyl]-6-N-methyl-4-N-propyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
• PubChem CID: 177059865
• Molecular Formula: C25H40F5N5
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.32
• IUPAC Name: 4-N-(2-cyclopropyl-2-ethylpentyl)-6-N-[(4,4-difluoropiperidin-3-yl)methyl]-6-N-methyl-4-N-propyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
• SMILES: CCCN(CC(CC)(CCC)C1CC1)c1cc(N(C)CC2CNCCC2(F)F)nc(C(F)(F)F)n1
• InChI: InChI=1S/C25H40F5N5/c1-5-10-23(7-3,18-8-9-18)17-35(13-6-2)21-14-20(32-22(33-21)25(28,29)30)34(4)16-19-15-31-12-11-24(19,26)27/h14,18-19,31H,5-13,15-17H2,1-4H3
• InChIKey: UWJCCXYSCUPWAY-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 44.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-cyclopropyl-2-ethylpentyl)-6-N-[(4,4-difluoropiperidin-3-yl)methyl]-6-N-methyl-4-N-propyl-2-(trifluoromethyl)pyrimidine-4,6-diamine?

The IUPAC name of 4-N-(2-cyclopropyl-2-ethylpentyl)-6-N-[(4,4-difluoropiperidin-3-yl)methyl]-6-N-methyl-4-N-propyl-2-(trifluoromethyl)pyrimidine-4,6-diamine (CID 177059865) is 4-N-(2-cyclopropyl-2-ethylpentyl)-6-N-[(4,4-difluoropiperidin-3-yl)methyl]-6-N-methyl-4-N-propyl-2-(trifluoromethyl)pyrimidine-4,6-diamine.

What is the SMILES notation for 4-N-(2-cyclopropyl-2-ethylpentyl)-6-N-[(4,4-difluoropiperidin-3-yl)methyl]-6-N-methyl-4-N-propyl-2-(trifluoromethyl)pyrimidine-4,6-diamine?

The canonical SMILES for 4-N-(2-cyclopropyl-2-ethylpentyl)-6-N-[(4,4-difluoropiperidin-3-yl)methyl]-6-N-methyl-4-N-propyl-2-(trifluoromethyl)pyrimidine-4,6-diamine is CCCN(CC(CC)(CCC)C1CC1)c1cc(N(C)CC2CNCCC2(F)F)nc(C(F)(F)F)n1.

What is the InChIKey of 4-N-(2-cyclopropyl-2-ethylpentyl)-6-N-[(4,4-difluoropiperidin-3-yl)methyl]-6-N-methyl-4-N-propyl-2-(trifluoromethyl)pyrimidine-4,6-diamine?

The InChIKey is UWJCCXYSCUPWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40F5N5/c1-5-10-23(7-3,18-8-9-18)17-35(13-6-2)21-14-20(32-22(33-21)25(28,29)30)34(4)16-19-15-31-12-11-24(19,26)27/h14,18-19,31H,5-13,15-17H2,1-4H3.

What are the key properties of 4-N-(2-cyclopropyl-2-ethylpentyl)-6-N-[(4,4-difluoropiperidin-3-yl)methyl]-6-N-methyl-4-N-propyl-2-(trifluoromethyl)pyrimidine-4,6-diamine?

4-N-(2-cyclopropyl-2-ethylpentyl)-6-N-[(4,4-difluoropiperidin-3-yl)methyl]-6-N-methyl-4-N-propyl-2-(trifluoromethyl)pyrimidine-4,6-diamine has a molecular weight of 505.62 g/mol, XLogP of 6.00, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(2-cyclopropyl-2-ethylpentyl)-6-N-[(4,4-difluoropiperidin-3-yl)methyl]-6-N-methyl-4-N-propyl-2-(trifluoromethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 177059865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).