6-(aminomethyl)-3-benzyl-5-(2-chloro-3,5-difluorophenyl)-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione

C23H16ClF5N4O2 — CID 11591574

About 6-(aminomethyl)-3-benzyl-5-(2-chloro-3,5-difluorophenyl)-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione

6-(aminomethyl)-3-benzyl-5-(2-chloro-3,5-difluorophenyl)-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 11591574) has the molecular formula C23H16ClF5N4O2 and a molecular weight of 510.85 g/mol. Its IUPAC name is 6-(aminomethyl)-3-benzyl-5-(2-chloro-3,5-difluorophenyl)-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-(aminomethyl)-3-benzyl-5-(2-chloro-3,5-difluorophenyl)-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 11591574
• Molecular Formula: C23H16ClF5N4O2
• Molecular Weight: 510.85 g/mol
• Exact Mass: 510.09
• IUPAC Name: 6-(aminomethyl)-3-benzyl-5-(2-chloro-3,5-difluorophenyl)-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione
• SMILES: Cn1c(=O)n(Cc2ccccc2)c(=O)c2c(-c3cc(F)cc(F)c3Cl)c(CN)c(C(F)(F)F)nc21
• InChI: InChI=1S/C23H16ClF5N4O2/c1-32-20-17(21(34)33(22(32)35)10-11-5-3-2-4-6-11)16(13-7-12(25)8-15(26)18(13)24)14(9-30)19(31-20)23(27,28)29/h2-8H,9-10,30H2,1H3
• InChIKey: VFPRFVSEPLFKAI-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 82.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.85
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-3-benzyl-5-(2-chloro-3,5-difluorophenyl)-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 6-(aminomethyl)-3-benzyl-5-(2-chloro-3,5-difluorophenyl)-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione (CID 11591574) is 6-(aminomethyl)-3-benzyl-5-(2-chloro-3,5-difluorophenyl)-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 6-(aminomethyl)-3-benzyl-5-(2-chloro-3,5-difluorophenyl)-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 6-(aminomethyl)-3-benzyl-5-(2-chloro-3,5-difluorophenyl)-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione is Cn1c(=O)n(Cc2ccccc2)c(=O)c2c(-c3cc(F)cc(F)c3Cl)c(CN)c(C(F)(F)F)nc21.

What is the InChIKey of 6-(aminomethyl)-3-benzyl-5-(2-chloro-3,5-difluorophenyl)-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione?

The InChIKey is VFPRFVSEPLFKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF5N4O2/c1-32-20-17(21(34)33(22(32)35)10-11-5-3-2-4-6-11)16(13-7-12(25)8-15(26)18(13)24)14(9-30)19(31-20)23(27,28)29/h2-8H,9-10,30H2,1H3.

What are the key properties of 6-(aminomethyl)-3-benzyl-5-(2-chloro-3,5-difluorophenyl)-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione?

6-(aminomethyl)-3-benzyl-5-(2-chloro-3,5-difluorophenyl)-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 510.85 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(aminomethyl)-3-benzyl-5-(2-chloro-3,5-difluorophenyl)-1-methyl-7-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 11591574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).