6-[(2R)-2-[3-(3-chloro-5-fluorophenyl)phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C30H25ClFN3O3 — CID 157028070

About 6-[(2R)-2-[3-(3-chloro-5-fluorophenyl)phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(2R)-2-[3-(3-chloro-5-fluorophenyl)phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 157028070) has the molecular formula C30H25ClFN3O3 and a molecular weight of 530.00 g/mol. Its IUPAC name is 6-[(2R)-2-[3-(3-chloro-5-fluorophenyl)phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(2R)-2-[3-(3-chloro-5-fluorophenyl)phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 157028070
• Molecular Formula: C30H25ClFN3O3
• Molecular Weight: 530.00 g/mol
• Exact Mass: 529.16
• IUPAC Name: 6-[(2R)-2-[3-(3-chloro-5-fluorophenyl)phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: O=C([C@H](O)c1cccc(-c2cc(F)cc(Cl)c2)c1)N1CCc2nc(C3(c4ccccc4)CC3)[nH]c(=O)c2C1
• InChI: InChI=1S/C30H25ClFN3O3/c31-22-14-20(15-23(32)16-22)18-5-4-6-19(13-18)26(36)28(38)35-12-9-25-24(17-35)27(37)34-29(33-25)30(10-11-30)21-7-2-1-3-8-21/h1-8,13-16,26,36H,9-12,17H2,(H,33,34,37)/t26-/m1/s1
• InChIKey: YWGNSYXCGDKURI-AREMUKBSSA-N
• XLogP: 4.93
• TPSA: 86.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.00
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-[3-(3-chloro-5-fluorophenyl)phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-[(2R)-2-[3-(3-chloro-5-fluorophenyl)phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 157028070) is 6-[(2R)-2-[3-(3-chloro-5-fluorophenyl)phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-[(2R)-2-[3-(3-chloro-5-fluorophenyl)phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 6-[(2R)-2-[3-(3-chloro-5-fluorophenyl)phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=C([C@H](O)c1cccc(-c2cc(F)cc(Cl)c2)c1)N1CCc2nc(C3(c4ccccc4)CC3)[nH]c(=O)c2C1.

What is the InChIKey of 6-[(2R)-2-[3-(3-chloro-5-fluorophenyl)phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is YWGNSYXCGDKURI-AREMUKBSSA-N. The full InChI is InChI=1S/C30H25ClFN3O3/c31-22-14-20(15-23(32)16-22)18-5-4-6-19(13-18)26(36)28(38)35-12-9-25-24(17-35)27(37)34-29(33-25)30(10-11-30)21-7-2-1-3-8-21/h1-8,13-16,26,36H,9-12,17H2,(H,33,34,37)/t26-/m1/s1.

What are the key properties of 6-[(2R)-2-[3-(3-chloro-5-fluorophenyl)phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

6-[(2R)-2-[3-(3-chloro-5-fluorophenyl)phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 530.00 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R)-2-[3-(3-chloro-5-fluorophenyl)phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 157028070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).