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

C26H20F2N6O4 — CID 67476284

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(ethylamino)-3-nitroquinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
SMILESCCNc1c([N+](=O)[O-])cnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12
InChIInChI=1S/C26H20F2N6O4/c1-2-30-24-18-10-16(6-8-22(18)32-13-23(24)34(37)38)4-3-9-31-25(35)19-12-29-15-33(26(19)36)14-17-5-7-20(27)21(28)11-17/h5-8,10-13,15H,2,9,14H2,1H3,(H,30,32)(H,31,35)
InChIKeySDUDMAPRMADPLY-UHFFFAOYSA-N
MW518.48 g/mol
LogP3.24
Rot. Bonds7

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

1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(ethylamino)-3-nitroquinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 67476284) has the molecular formula C26H20F2N6O4 and a molecular weight of 518.48 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(ethylamino)-3-nitroquinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(ethylamino)-3-nitroquinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
PubChem CID67476284
Molecular FormulaC26H20F2N6O4
Molecular Weight518.48 g/mol
Exact Mass518.15
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(ethylamino)-3-nitroquinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
SMILESCCNc1c([N+](=O)[O-])cnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12
InChIInChI=1S/C26H20F2N6O4/c1-2-30-24-18-10-16(6-8-22(18)32-13-23(24)34(37)38)4-3-9-31-25(35)19-12-29-15-33(26(19)36)14-17-5-7-20(27)21(28)11-17/h5-8,10-13,15H,2,9,14H2,1H3,(H,30,32)(H,31,35)
InChIKeySDUDMAPRMADPLY-UHFFFAOYSA-N
XLogP3.24
TPSA132.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.48
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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-[4-(ethylamino)-3-nitroquinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(ethylamino)-3-nitroquinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide (CID 67476284) is 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(ethylamino)-3-nitroquinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(ethylamino)-3-nitroquinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(ethylamino)-3-nitroquinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide is CCNc1c([N+](=O)[O-])cnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(ethylamino)-3-nitroquinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
The InChIKey is SDUDMAPRMADPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N6O4/c1-2-30-24-18-10-16(6-8-22(18)32-13-23(24)34(37)38)4-3-9-31-25(35)19-12-29-15-33(26(19)36)14-17-5-7-20(27)21(28)11-17/h5-8,10-13,15H,2,9,14H2,1H3,(H,30,32)(H,31,35).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(ethylamino)-3-nitroquinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(ethylamino)-3-nitroquinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 518.48 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-(ethylamino)-3-nitroquinolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 67476284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).