2-[1-(3-bromophenyl)cyclopropyl]-6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C24H21BrClN3O3 — CID 157028001

About 2-[1-(3-bromophenyl)cyclopropyl]-6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-[1-(3-bromophenyl)cyclopropyl]-6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 157028001) has the molecular formula C24H21BrClN3O3 and a molecular weight of 514.81 g/mol. Its IUPAC name is 2-[1-(3-bromophenyl)cyclopropyl]-6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[1-(3-bromophenyl)cyclopropyl]-6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 157028001
• Molecular Formula: C24H21BrClN3O3
• Molecular Weight: 514.81 g/mol
• Exact Mass: 513.05
• IUPAC Name: 2-[1-(3-bromophenyl)cyclopropyl]-6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: O=C([C@H](O)c1cccc(Cl)c1)N1CCc2nc(C3(c4cccc(Br)c4)CC3)[nH]c(=O)c2C1
• InChI: InChI=1S/C24H21BrClN3O3/c25-16-5-2-4-15(12-16)24(8-9-24)23-27-19-7-10-29(13-18(19)21(31)28-23)22(32)20(30)14-3-1-6-17(26)11-14/h1-6,11-12,20,30H,7-10,13H2,(H,27,28,31)/t20-/m1/s1
• InChIKey: ZAUFEBRWQJWNRU-HXUWFJFHSA-N
• XLogP: 3.88
• TPSA: 86.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.81
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromophenyl)cyclopropyl]-6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 2-[1-(3-bromophenyl)cyclopropyl]-6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 157028001) is 2-[1-(3-bromophenyl)cyclopropyl]-6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[1-(3-bromophenyl)cyclopropyl]-6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[1-(3-bromophenyl)cyclopropyl]-6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=C([C@H](O)c1cccc(Cl)c1)N1CCc2nc(C3(c4cccc(Br)c4)CC3)[nH]c(=O)c2C1.

What is the InChIKey of 2-[1-(3-bromophenyl)cyclopropyl]-6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is ZAUFEBRWQJWNRU-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H21BrClN3O3/c25-16-5-2-4-15(12-16)24(8-9-24)23-27-19-7-10-29(13-18(19)21(31)28-23)22(32)20(30)14-3-1-6-17(26)11-14/h1-6,11-12,20,30H,7-10,13H2,(H,27,28,31)/t20-/m1/s1.

What are the key properties of 2-[1-(3-bromophenyl)cyclopropyl]-6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

2-[1-(3-bromophenyl)cyclopropyl]-6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 514.81 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3-bromophenyl)cyclopropyl]-6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 157028001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).