1-[(3,4-difluorophenyl)methyl]-N-[3-[3-(2-methylprop-1-enyl)quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide

C27H21F2N5O2 — CID 67476216

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[3-[3-(2-methylprop-1-enyl)quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
SMILESCC(C)=Cc1cnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc2n1
InChIInChI=1S/C27H21F2N5O2/c1-17(2)10-20-13-32-24-8-6-18(12-25(24)33-20)4-3-9-31-26(35)21-14-30-16-34(27(21)36)15-19-5-7-22(28)23(29)11-19/h5-8,10-14,16H,9,15H2,1-2H3,(H,31,35)
InChIKeyRMHFZGLMCDEWSQ-UHFFFAOYSA-N
MW485.49 g/mol
LogP3.72
Rot. Bonds5

About 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-(2-methylprop-1-enyl)quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[3-[3-(2-methylprop-1-enyl)quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 67476216) has the molecular formula C27H21F2N5O2 and a molecular weight of 485.49 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-(2-methylprop-1-enyl)quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[3-[3-(2-methylprop-1-enyl)quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
PubChem CID67476216
Molecular FormulaC27H21F2N5O2
Molecular Weight485.49 g/mol
Exact Mass485.17
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[3-[3-(2-methylprop-1-enyl)quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
SMILESCC(C)=Cc1cnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc2n1
InChIInChI=1S/C27H21F2N5O2/c1-17(2)10-20-13-32-24-8-6-18(12-25(24)33-20)4-3-9-31-26(35)21-14-30-16-34(27(21)36)15-19-5-7-22(28)23(29)11-19/h5-8,10-14,16H,9,15H2,1-2H3,(H,31,35)
InChIKeyRMHFZGLMCDEWSQ-UHFFFAOYSA-N
XLogP3.72
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-(2-methylprop-1-enyl)quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-(2-methylprop-1-enyl)quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide (CID 67476216) is 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-(2-methylprop-1-enyl)quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-(2-methylprop-1-enyl)quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-(2-methylprop-1-enyl)quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide is CC(C)=Cc1cnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc2n1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-(2-methylprop-1-enyl)quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
The InChIKey is RMHFZGLMCDEWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N5O2/c1-17(2)10-20-13-32-24-8-6-18(12-25(24)33-20)4-3-9-31-26(35)21-14-30-16-34(27(21)36)15-19-5-7-22(28)23(29)11-19/h5-8,10-14,16H,9,15H2,1-2H3,(H,31,35).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-(2-methylprop-1-enyl)quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[3-[3-(2-methylprop-1-enyl)quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 485.49 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-[3-[3-(2-methylprop-1-enyl)quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 67476216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).