5-[(5-chloro-2-pyridinyl)methyl]-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione

C25H23ClF2N4O4 — CID 122527069

About 5-[(5-chloro-2-pyridinyl)methyl]-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione

5-[(5-chloro-2-pyridinyl)methyl]-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 122527069) has the molecular formula C25H23ClF2N4O4 and a molecular weight of 516.93 g/mol. Its IUPAC name is 5-[(5-chloro-2-pyridinyl)methyl]-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(5-chloro-2-pyridinyl)methyl]-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 122527069
• Molecular Formula: C25H23ClF2N4O4
• Molecular Weight: 516.93 g/mol
• Exact Mass: 516.14
• IUPAC Name: 5-[(5-chloro-2-pyridinyl)methyl]-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione
• SMILES: Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(Cl)cn3)c(-c3cccc(OC(C)(F)F)c3)cnc21
• InChI: InChI=1S/C25H23ClF2N4O4/c1-25(27,28)36-18-6-3-5-15(11-18)20-14-30-22-21(19(20)12-17-8-7-16(26)13-29-17)23(34)32(9-4-10-33)24(35)31(22)2/h3,5-8,11,13-14,33H,4,9-10,12H2,1-2H3
• InChIKey: RGNARZIDFWSCJC-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 99.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.93
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-pyridinyl)methyl]-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 5-[(5-chloro-2-pyridinyl)methyl]-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione (CID 122527069) is 5-[(5-chloro-2-pyridinyl)methyl]-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 5-[(5-chloro-2-pyridinyl)methyl]-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 5-[(5-chloro-2-pyridinyl)methyl]-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione is Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(Cl)cn3)c(-c3cccc(OC(C)(F)F)c3)cnc21.

What is the InChIKey of 5-[(5-chloro-2-pyridinyl)methyl]-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione?

The InChIKey is RGNARZIDFWSCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N4O4/c1-25(27,28)36-18-6-3-5-15(11-18)20-14-30-22-21(19(20)12-17-8-7-16(26)13-29-17)23(34)32(9-4-10-33)24(35)31(22)2/h3,5-8,11,13-14,33H,4,9-10,12H2,1-2H3.

What are the key properties of 5-[(5-chloro-2-pyridinyl)methyl]-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione?

5-[(5-chloro-2-pyridinyl)methyl]-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 516.93 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-chloro-2-pyridinyl)methyl]-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylpyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 122527069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).