(7R)-7-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

C19H16ClIN4O3 — CID 137094325

About (7R)-7-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

(7R)-7-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 137094325) has the molecular formula C19H16ClIN4O3 and a molecular weight of 510.72 g/mol. Its IUPAC name is (7R)-7-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

• Compound Name: (7R)-7-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
• PubChem CID: 137094325
• Molecular Formula: C19H16ClIN4O3
• Molecular Weight: 510.72 g/mol
• Exact Mass: 510.00
• IUPAC Name: (7R)-7-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
• SMILES: COc1cc([C@H]2CC(=O)Nc3ncnn32)cc(I)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C19H16ClIN4O3/c1-27-16-7-12(15-8-17(26)24-19-22-10-23-25(15)19)6-14(21)18(16)28-9-11-2-4-13(20)5-3-11/h2-7,10,15H,8-9H2,1H3,(H,22,23,24,26)/t15-/m1/s1
• InChIKey: HGLBEHKRHKPAMM-OAHLLOKOSA-N
• XLogP: 4.06
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.72
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?

The IUPAC name of (7R)-7-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 137094325) is (7R)-7-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

What is the SMILES notation for (7R)-7-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?

The canonical SMILES for (7R)-7-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is COc1cc([C@H]2CC(=O)Nc3ncnn32)cc(I)c1OCc1ccc(Cl)cc1.

What is the InChIKey of (7R)-7-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?

The InChIKey is HGLBEHKRHKPAMM-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H16ClIN4O3/c1-27-16-7-12(15-8-17(26)24-19-22-10-23-25(15)19)6-14(21)18(16)28-9-11-2-4-13(20)5-3-11/h2-7,10,15H,8-9H2,1H3,(H,22,23,24,26)/t15-/m1/s1.

What are the key properties of (7R)-7-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?

(7R)-7-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 510.72 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 137094325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).