2-N-[(4-chloro-3-methylphenyl)methyl]-6-(4-fluorophenyl)-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine

C25H20ClF4N5 — CID 58275376

About 2-N-[(4-chloro-3-methylphenyl)methyl]-6-(4-fluorophenyl)-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine

2-N-[(4-chloro-3-methylphenyl)methyl]-6-(4-fluorophenyl)-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine (PubChem CID 58275376) has the molecular formula C25H20ClF4N5 and a molecular weight of 501.92 g/mol. Its IUPAC name is 2-N-[(4-chloro-3-methylphenyl)methyl]-6-(4-fluorophenyl)-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[(4-chloro-3-methylphenyl)methyl]-6-(4-fluorophenyl)-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 58275376
• Molecular Formula: C25H20ClF4N5
• Molecular Weight: 501.92 g/mol
• Exact Mass: 501.13
• IUPAC Name: 2-N-[(4-chloro-3-methylphenyl)methyl]-6-(4-fluorophenyl)-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine
• SMILES: Cc1cc(CNc2nc(NC3(C(F)(F)F)CC3)c3nc(-c4ccc(F)cc4)ccc3n2)ccc1Cl
• InChI: InChI=1S/C25H20ClF4N5/c1-14-12-15(2-7-18(14)26)13-31-23-33-20-9-8-19(16-3-5-17(27)6-4-16)32-21(20)22(34-23)35-24(10-11-24)25(28,29)30/h2-9,12H,10-11,13H2,1H3,(H2,31,33,34,35)
• InChIKey: VMGLSJPEKZAYDQ-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 62.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.92
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-chloro-3-methylphenyl)methyl]-6-(4-fluorophenyl)-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[(4-chloro-3-methylphenyl)methyl]-6-(4-fluorophenyl)-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine (CID 58275376) is 2-N-[(4-chloro-3-methylphenyl)methyl]-6-(4-fluorophenyl)-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[(4-chloro-3-methylphenyl)methyl]-6-(4-fluorophenyl)-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[(4-chloro-3-methylphenyl)methyl]-6-(4-fluorophenyl)-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine is Cc1cc(CNc2nc(NC3(C(F)(F)F)CC3)c3nc(-c4ccc(F)cc4)ccc3n2)ccc1Cl.

What is the InChIKey of 2-N-[(4-chloro-3-methylphenyl)methyl]-6-(4-fluorophenyl)-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine?

The InChIKey is VMGLSJPEKZAYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF4N5/c1-14-12-15(2-7-18(14)26)13-31-23-33-20-9-8-19(16-3-5-17(27)6-4-16)32-21(20)22(34-23)35-24(10-11-24)25(28,29)30/h2-9,12H,10-11,13H2,1H3,(H2,31,33,34,35).

What are the key properties of 2-N-[(4-chloro-3-methylphenyl)methyl]-6-(4-fluorophenyl)-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine?

2-N-[(4-chloro-3-methylphenyl)methyl]-6-(4-fluorophenyl)-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 501.92 g/mol, XLogP of 6.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(4-chloro-3-methylphenyl)methyl]-6-(4-fluorophenyl)-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 58275376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).