7-[(2-chloro-3-hydroxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C17H20ClN3O2 — CID 135864173

About 7-[(2-chloro-3-hydroxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[(2-chloro-3-hydroxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135864173) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 7-[(2-chloro-3-hydroxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-[(2-chloro-3-hydroxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 135864173
• Molecular Formula: C17H20ClN3O2
• Molecular Weight: 333.82 g/mol
• Exact Mass: 333.12
• IUPAC Name: 7-[(2-chloro-3-hydroxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• SMILES: CCCc1nc2c(c(=O)[nH]1)CCN(Cc1cccc(O)c1Cl)C2
• InChI: InChI=1S/C17H20ClN3O2/c1-2-4-15-19-13-10-21(8-7-12(13)17(23)20-15)9-11-5-3-6-14(22)16(11)18/h3,5-6,22H,2,4,7-10H2,1H3,(H,19,20,23)
• InChIKey: CWERDZWUMLWQMB-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 69.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.82
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-3-hydroxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of 7-[(2-chloro-3-hydroxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135864173) is 7-[(2-chloro-3-hydroxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 7-[(2-chloro-3-hydroxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for 7-[(2-chloro-3-hydroxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CCCc1nc2c(c(=O)[nH]1)CCN(Cc1cccc(O)c1Cl)C2.

What is the InChIKey of 7-[(2-chloro-3-hydroxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The InChIKey is CWERDZWUMLWQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-2-4-15-19-13-10-21(8-7-12(13)17(23)20-15)9-11-5-3-6-14(22)16(11)18/h3,5-6,22H,2,4,7-10H2,1H3,(H,19,20,23).

What are the key properties of 7-[(2-chloro-3-hydroxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

7-[(2-chloro-3-hydroxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 333.82 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2-chloro-3-hydroxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135864173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).