1-[6-[[1-(3-aminopropyl)triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-5-yl]-2-hydroxyethanone

C24H25ClFN7O3 — CID 153427145

About 1-[6-[[1-(3-aminopropyl)triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-5-yl]-2-hydroxyethanone

1-[6-[[1-(3-aminopropyl)triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-5-yl]-2-hydroxyethanone (PubChem CID 153427145) has the molecular formula C24H25ClFN7O3 and a molecular weight of 513.96 g/mol. Its IUPAC name is 1-[6-[[1-(3-aminopropyl)triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-5-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[6-[[1-(3-aminopropyl)triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-5-yl]-2-hydroxyethanone
• PubChem CID: 153427145
• Molecular Formula: C24H25ClFN7O3
• Molecular Weight: 513.96 g/mol
• Exact Mass: 513.17
• IUPAC Name: 1-[6-[[1-(3-aminopropyl)triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-5-yl]-2-hydroxyethanone
• SMILES: NCCCn1cc(COCC2=C(C(=O)CO)C(c3ccc(F)cc3Cl)N=C(c3ccncc3)N2)nn1
• InChI: InChI=1S/C24H25ClFN7O3/c25-19-10-16(26)2-3-18(19)23-22(21(35)12-34)20(29-24(30-23)15-4-7-28-8-5-15)14-36-13-17-11-33(32-31-17)9-1-6-27/h2-5,7-8,10-11,23,34H,1,6,9,12-14,27H2,(H,29,30)
• InChIKey: PSCHEVIBRNTEQT-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 140.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.96
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[1-(3-aminopropyl)triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-5-yl]-2-hydroxyethanone?

The IUPAC name of 1-[6-[[1-(3-aminopropyl)triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-5-yl]-2-hydroxyethanone (CID 153427145) is 1-[6-[[1-(3-aminopropyl)triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-5-yl]-2-hydroxyethanone.

What is the SMILES notation for 1-[6-[[1-(3-aminopropyl)triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-5-yl]-2-hydroxyethanone?

The canonical SMILES for 1-[6-[[1-(3-aminopropyl)triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-5-yl]-2-hydroxyethanone is NCCCn1cc(COCC2=C(C(=O)CO)C(c3ccc(F)cc3Cl)N=C(c3ccncc3)N2)nn1.

What is the InChIKey of 1-[6-[[1-(3-aminopropyl)triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-5-yl]-2-hydroxyethanone?

The InChIKey is PSCHEVIBRNTEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN7O3/c25-19-10-16(26)2-3-18(19)23-22(21(35)12-34)20(29-24(30-23)15-4-7-28-8-5-15)14-36-13-17-11-33(32-31-17)9-1-6-27/h2-5,7-8,10-11,23,34H,1,6,9,12-14,27H2,(H,29,30).

What are the key properties of 1-[6-[[1-(3-aminopropyl)triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-5-yl]-2-hydroxyethanone?

1-[6-[[1-(3-aminopropyl)triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-5-yl]-2-hydroxyethanone has a molecular weight of 513.96 g/mol, XLogP of 1.94, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[1-(3-aminopropyl)triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidin-5-yl]-2-hydroxyethanone is sourced from PubChem (CID 153427145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).