3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-[(5-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione

C22H28N4O4 — CID 118875513

About 3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-[(5-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione

3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-[(5-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 118875513) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-[(5-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-[(5-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 118875513
• Molecular Formula: C22H28N4O4
• Molecular Weight: 412.49 g/mol
• Exact Mass: 412.21
• IUPAC Name: 3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-[(5-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione
• SMILES: Cc1cncc(Oc2cnc3c(c2CCC(C)C)c(=O)n(CCCO)c(=O)n3C)c1
• InChI: InChI=1S/C22H28N4O4/c1-14(2)6-7-17-18(30-16-10-15(3)11-23-12-16)13-24-20-19(17)21(28)26(8-5-9-27)22(29)25(20)4/h10-14,27H,5-9H2,1-4H3
• InChIKey: HGCKPRBWMOJQIZ-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 99.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.49
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-[(5-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-[(5-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione (CID 118875513) is 3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-[(5-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-[(5-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-[(5-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione is Cc1cncc(Oc2cnc3c(c2CCC(C)C)c(=O)n(CCCO)c(=O)n3C)c1.

What is the InChIKey of 3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-[(5-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione?

The InChIKey is HGCKPRBWMOJQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-14(2)6-7-17-18(30-16-10-15(3)11-23-12-16)13-24-20-19(17)21(28)26(8-5-9-27)22(29)25(20)4/h10-14,27H,5-9H2,1-4H3.

What are the key properties of 3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-[(5-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione?

3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-[(5-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 412.49 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-[(5-methyl-3-pyridinyl)oxy]pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118875513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).