1-[(4R)-4-(2-chloro-4-fluorophenyl)-6-[[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-pyridin-4-yl-1,4-dihydropyrimidin-5-yl]-2-hydroxyethanone

C27H30ClFN6O6 — CID 153427147

About 1-[(4R)-4-(2-chloro-4-fluorophenyl)-6-[[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-pyridin-4-yl-1,4-dihydropyrimidin-5-yl]-2-hydroxyethanone

1-[(4R)-4-(2-chloro-4-fluorophenyl)-6-[[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-pyridin-4-yl-1,4-dihydropyrimidin-5-yl]-2-hydroxyethanone (PubChem CID 153427147) has the molecular formula C27H30ClFN6O6 and a molecular weight of 589.02 g/mol. Its IUPAC name is 1-[(4R)-4-(2-chloro-4-fluorophenyl)-6-[[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-pyridin-4-yl-1,4-dihydropyrimidin-5-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[(4R)-4-(2-chloro-4-fluorophenyl)-6-[[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-pyridin-4-yl-1,4-dihydropyrimidin-5-yl]-2-hydroxyethanone
• PubChem CID: 153427147
• Molecular Formula: C27H30ClFN6O6
• Molecular Weight: 589.02 g/mol
• Exact Mass: 588.19
• IUPAC Name: 1-[(4R)-4-(2-chloro-4-fluorophenyl)-6-[[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-pyridin-4-yl-1,4-dihydropyrimidin-5-yl]-2-hydroxyethanone
• SMILES: O=C(CO)C1=C(COCc2cn(CCOCCOCCO)nn2)NC(c2ccncc2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C27H30ClFN6O6/c28-22-13-19(29)1-2-21(22)26-25(24(38)15-37)23(31-27(32-26)18-3-5-30-6-4-18)17-41-16-20-14-35(34-33-20)7-9-39-11-12-40-10-8-36/h1-6,13-14,26,36-37H,7-12,15-17H2,(H,31,32)/t26-/m0/s1
• InChIKey: IIDQSLPBLNCCCI-SANMLTNESA-N
• XLogP: 1.61
• TPSA: 153.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.02
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-(2-chloro-4-fluorophenyl)-6-[[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-pyridin-4-yl-1,4-dihydropyrimidin-5-yl]-2-hydroxyethanone?

The IUPAC name of 1-[(4R)-4-(2-chloro-4-fluorophenyl)-6-[[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-pyridin-4-yl-1,4-dihydropyrimidin-5-yl]-2-hydroxyethanone (CID 153427147) is 1-[(4R)-4-(2-chloro-4-fluorophenyl)-6-[[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-pyridin-4-yl-1,4-dihydropyrimidin-5-yl]-2-hydroxyethanone.

What is the SMILES notation for 1-[(4R)-4-(2-chloro-4-fluorophenyl)-6-[[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-pyridin-4-yl-1,4-dihydropyrimidin-5-yl]-2-hydroxyethanone?

The canonical SMILES for 1-[(4R)-4-(2-chloro-4-fluorophenyl)-6-[[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-pyridin-4-yl-1,4-dihydropyrimidin-5-yl]-2-hydroxyethanone is O=C(CO)C1=C(COCc2cn(CCOCCOCCO)nn2)NC(c2ccncc2)=N[C@H]1c1ccc(F)cc1Cl.

What is the InChIKey of 1-[(4R)-4-(2-chloro-4-fluorophenyl)-6-[[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-pyridin-4-yl-1,4-dihydropyrimidin-5-yl]-2-hydroxyethanone?

The InChIKey is IIDQSLPBLNCCCI-SANMLTNESA-N. The full InChI is InChI=1S/C27H30ClFN6O6/c28-22-13-19(29)1-2-21(22)26-25(24(38)15-37)23(31-27(32-26)18-3-5-30-6-4-18)17-41-16-20-14-35(34-33-20)7-9-39-11-12-40-10-8-36/h1-6,13-14,26,36-37H,7-12,15-17H2,(H,31,32)/t26-/m0/s1.

What are the key properties of 1-[(4R)-4-(2-chloro-4-fluorophenyl)-6-[[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-pyridin-4-yl-1,4-dihydropyrimidin-5-yl]-2-hydroxyethanone?

1-[(4R)-4-(2-chloro-4-fluorophenyl)-6-[[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-pyridin-4-yl-1,4-dihydropyrimidin-5-yl]-2-hydroxyethanone has a molecular weight of 589.02 g/mol, XLogP of 1.61, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-4-(2-chloro-4-fluorophenyl)-6-[[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxymethyl]-2-pyridin-4-yl-1,4-dihydropyrimidin-5-yl]-2-hydroxyethanone is sourced from PubChem (CID 153427147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).