3-butyl-5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione

C25H22ClF3N4O4 — CID 122527050

About 3-butyl-5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione

3-butyl-5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 122527050) has the molecular formula C25H22ClF3N4O4 and a molecular weight of 534.92 g/mol. Its IUPAC name is 3-butyl-5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-butyl-5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 122527050
• Molecular Formula: C25H22ClF3N4O4
• Molecular Weight: 534.92 g/mol
• Exact Mass: 534.13
• IUPAC Name: 3-butyl-5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione
• SMILES: CCCCn1c(=O)c2c(C(O)c3ccc(Cl)cn3)c(-c3cccc(OC(F)(F)F)c3)cnc2n(C)c1=O
• InChI: InChI=1S/C25H22ClF3N4O4/c1-3-4-10-33-23(35)20-19(21(34)18-9-8-15(26)12-30-18)17(13-31-22(20)32(2)24(33)36)14-6-5-7-16(11-14)37-25(27,28)29/h5-9,11-13,21,34H,3-4,10H2,1-2H3
• InChIKey: CGSMRWYVEYGOEV-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 99.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.92
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 3-butyl-5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione (CID 122527050) is 3-butyl-5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 3-butyl-5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 3-butyl-5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione is CCCCn1c(=O)c2c(C(O)c3ccc(Cl)cn3)c(-c3cccc(OC(F)(F)F)c3)cnc2n(C)c1=O.

What is the InChIKey of 3-butyl-5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?

The InChIKey is CGSMRWYVEYGOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N4O4/c1-3-4-10-33-23(35)20-19(21(34)18-9-8-15(26)12-30-18)17(13-31-22(20)32(2)24(33)36)14-6-5-7-16(11-14)37-25(27,28)29/h5-9,11-13,21,34H,3-4,10H2,1-2H3.

What are the key properties of 3-butyl-5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?

3-butyl-5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 534.92 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 122527050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).