5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-pyridin-3-yloxypyrido[2,3-d]pyrimidine-2,4-dione

C23H21ClN4O4 — CID 118875495

About 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-pyridin-3-yloxypyrido[2,3-d]pyrimidine-2,4-dione

5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-pyridin-3-yloxypyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 118875495) has the molecular formula C23H21ClN4O4 and a molecular weight of 452.90 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-pyridin-3-yloxypyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-pyridin-3-yloxypyrido[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 118875495
• Molecular Formula: C23H21ClN4O4
• Molecular Weight: 452.90 g/mol
• Exact Mass: 452.13
• IUPAC Name: 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-pyridin-3-yloxypyrido[2,3-d]pyrimidine-2,4-dione
• SMILES: Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(Cl)cc3)c(Oc3cccnc3)cnc21
• InChI: InChI=1S/C23H21ClN4O4/c1-27-21-20(22(30)28(23(27)31)10-3-11-29)18(12-15-5-7-16(24)8-6-15)19(14-26-21)32-17-4-2-9-25-13-17/h2,4-9,13-14,29H,3,10-12H2,1H3
• InChIKey: UBJGSAJOEITEQU-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 99.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.90
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-pyridin-3-yloxypyrido[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-pyridin-3-yloxypyrido[2,3-d]pyrimidine-2,4-dione (CID 118875495) is 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-pyridin-3-yloxypyrido[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-pyridin-3-yloxypyrido[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-pyridin-3-yloxypyrido[2,3-d]pyrimidine-2,4-dione is Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(Cl)cc3)c(Oc3cccnc3)cnc21.

What is the InChIKey of 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-pyridin-3-yloxypyrido[2,3-d]pyrimidine-2,4-dione?

The InChIKey is UBJGSAJOEITEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O4/c1-27-21-20(22(30)28(23(27)31)10-3-11-29)18(12-15-5-7-16(24)8-6-15)19(14-26-21)32-17-4-2-9-25-13-17/h2,4-9,13-14,29H,3,10-12H2,1H3.

What are the key properties of 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-pyridin-3-yloxypyrido[2,3-d]pyrimidine-2,4-dione?

5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-pyridin-3-yloxypyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 452.90 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-pyridin-3-yloxypyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118875495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).