N-[3-[4-acetamido-1-[4-(azidomethoxy)-6-hydroxy-5-methylhexan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide

C19H24F3N7O5 — CID 118398276

IUPACN-[3-[4-acetamido-1-[4-(azidomethoxy)-6-hydroxy-5-methylhexan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
SMILESCC(=O)Nc1nc(=O)n(C(C)CC(OCN=[N+]=[N-])C(C)CO)cc1C#CCNC(=O)C(F)(F)F
InChIInChI=1S/C19H24F3N7O5/c1-11(9-30)15(34-10-25-28-23)7-12(2)29-8-14(16(26-13(3)31)27-18(29)33)5-4-6-24-17(32)19(20,21)22/h8,11-12,15,30H,6-7,9-10H2,1-3H3,(H,24,32)(H,26,27,31,33)
InChIKeyYHZMZPHQXQIJAX-UHFFFAOYSA-N
MW487.44 g/mol
LogP1.46
Rot. Bonds10

About N-[3-[4-acetamido-1-[4-(azidomethoxy)-6-hydroxy-5-methylhexan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide

N-[3-[4-acetamido-1-[4-(azidomethoxy)-6-hydroxy-5-methylhexan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide (PubChem CID 118398276) has the molecular formula C19H24F3N7O5 and a molecular weight of 487.44 g/mol. Its IUPAC name is N-[3-[4-acetamido-1-[4-(azidomethoxy)-6-hydroxy-5-methylhexan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[4-acetamido-1-[4-(azidomethoxy)-6-hydroxy-5-methylhexan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
PubChem CID118398276
Molecular FormulaC19H24F3N7O5
Molecular Weight487.44 g/mol
Exact Mass487.18
IUPAC NameN-[3-[4-acetamido-1-[4-(azidomethoxy)-6-hydroxy-5-methylhexan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
SMILESCC(=O)Nc1nc(=O)n(C(C)CC(OCN=[N+]=[N-])C(C)CO)cc1C#CCNC(=O)C(F)(F)F
InChIInChI=1S/C19H24F3N7O5/c1-11(9-30)15(34-10-25-28-23)7-12(2)29-8-14(16(26-13(3)31)27-18(29)33)5-4-6-24-17(32)19(20,21)22/h8,11-12,15,30H,6-7,9-10H2,1-3H3,(H,24,32)(H,26,27,31,33)
InChIKeyYHZMZPHQXQIJAX-UHFFFAOYSA-N
XLogP1.46
TPSA171.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.44
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-acetamido-1-[4-(azidomethoxy)-6-hydroxy-5-methylhexan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[4-acetamido-1-[4-(azidomethoxy)-6-hydroxy-5-methylhexan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide (CID 118398276) is N-[3-[4-acetamido-1-[4-(azidomethoxy)-6-hydroxy-5-methylhexan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[4-acetamido-1-[4-(azidomethoxy)-6-hydroxy-5-methylhexan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[4-acetamido-1-[4-(azidomethoxy)-6-hydroxy-5-methylhexan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide is CC(=O)Nc1nc(=O)n(C(C)CC(OCN=[N+]=[N-])C(C)CO)cc1C#CCNC(=O)C(F)(F)F.
What is the InChIKey of N-[3-[4-acetamido-1-[4-(azidomethoxy)-6-hydroxy-5-methylhexan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?
The InChIKey is YHZMZPHQXQIJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N7O5/c1-11(9-30)15(34-10-25-28-23)7-12(2)29-8-14(16(26-13(3)31)27-18(29)33)5-4-6-24-17(32)19(20,21)22/h8,11-12,15,30H,6-7,9-10H2,1-3H3,(H,24,32)(H,26,27,31,33).
What are the key properties of N-[3-[4-acetamido-1-[4-(azidomethoxy)-6-hydroxy-5-methylhexan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?
N-[3-[4-acetamido-1-[4-(azidomethoxy)-6-hydroxy-5-methylhexan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide has a molecular weight of 487.44 g/mol, XLogP of 1.46, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-acetamido-1-[4-(azidomethoxy)-6-hydroxy-5-methylhexan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 118398276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).