N-[3-[4-amino-1-(1-cyclopropyl-3,5-dihydroxy-4-methylpentyl)-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide

C18H23F3N4O4 — CID 89431173

About N-[3-[4-amino-1-(1-cyclopropyl-3,5-dihydroxy-4-methylpentyl)-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide

N-[3-[4-amino-1-(1-cyclopropyl-3,5-dihydroxy-4-methylpentyl)-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide (PubChem CID 89431173) has the molecular formula C18H23F3N4O4 and a molecular weight of 416.40 g/mol. Its IUPAC name is N-[3-[4-amino-1-(1-cyclopropyl-3,5-dihydroxy-4-methylpentyl)-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[3-[4-amino-1-(1-cyclopropyl-3,5-dihydroxy-4-methylpentyl)-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
• PubChem CID: 89431173
• Molecular Formula: C18H23F3N4O4
• Molecular Weight: 416.40 g/mol
• Exact Mass: 416.17
• IUPAC Name: N-[3-[4-amino-1-(1-cyclopropyl-3,5-dihydroxy-4-methylpentyl)-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
• SMILES: CC(CO)C(O)CC(C1CC1)n1cc(C#CCNC(=O)C(F)(F)F)c(N)nc1=O
• InChI: InChI=1S/C18H23F3N4O4/c1-10(9-26)14(27)7-13(11-4-5-11)25-8-12(15(22)24-17(25)29)3-2-6-23-16(28)18(19,20)21/h8,10-11,13-14,26-27H,4-7,9H2,1H3,(H,23,28)(H2,22,24,29)
• InChIKey: ACLQDRKFSQEPNK-UHFFFAOYSA-N
• XLogP: 0.19
• TPSA: 130.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.40
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-1-(1-cyclopropyl-3,5-dihydroxy-4-methylpentyl)-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[3-[4-amino-1-(1-cyclopropyl-3,5-dihydroxy-4-methylpentyl)-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide (CID 89431173) is N-[3-[4-amino-1-(1-cyclopropyl-3,5-dihydroxy-4-methylpentyl)-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[3-[4-amino-1-(1-cyclopropyl-3,5-dihydroxy-4-methylpentyl)-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[3-[4-amino-1-(1-cyclopropyl-3,5-dihydroxy-4-methylpentyl)-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide is CC(CO)C(O)CC(C1CC1)n1cc(C#CCNC(=O)C(F)(F)F)c(N)nc1=O.

What is the InChIKey of N-[3-[4-amino-1-(1-cyclopropyl-3,5-dihydroxy-4-methylpentyl)-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?

The InChIKey is ACLQDRKFSQEPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O4/c1-10(9-26)14(27)7-13(11-4-5-11)25-8-12(15(22)24-17(25)29)3-2-6-23-16(28)18(19,20)21/h8,10-11,13-14,26-27H,4-7,9H2,1H3,(H,23,28)(H2,22,24,29).

What are the key properties of N-[3-[4-amino-1-(1-cyclopropyl-3,5-dihydroxy-4-methylpentyl)-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?

N-[3-[4-amino-1-(1-cyclopropyl-3,5-dihydroxy-4-methylpentyl)-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide has a molecular weight of 416.40 g/mol, XLogP of 0.19, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-amino-1-(1-cyclopropyl-3,5-dihydroxy-4-methylpentyl)-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 89431173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).