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

C31H22F2N4O2 — CID 67476221

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[3-(5-methyl-3-phenylquinolin-6-yl)prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
SMILESCc1c(C#CCNC(=O)c2cncn(Cc3ccc(F)c(F)c3)c2=O)ccc2ncc(-c3ccccc3)cc12
InChIInChI=1S/C31H22F2N4O2/c1-20-22(10-12-29-25(20)15-24(16-36-29)23-6-3-2-4-7-23)8-5-13-35-30(38)26-17-34-19-37(31(26)39)18-21-9-11-27(32)28(33)14-21/h2-4,6-7,9-12,14-17,19H,13,18H2,1H3,(H,35,38)
InChIKeyIRMFYFCCZYKQHA-UHFFFAOYSA-N
MW520.54 g/mol
LogP4.87
Rot. Bonds5

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

1-[(3,4-difluorophenyl)methyl]-N-[3-(5-methyl-3-phenylquinolin-6-yl)prop-2-ynyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 67476221) has the molecular formula C31H22F2N4O2 and a molecular weight of 520.54 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[3-(5-methyl-3-phenylquinolin-6-yl)prop-2-ynyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[3-(5-methyl-3-phenylquinolin-6-yl)prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
PubChem CID67476221
Molecular FormulaC31H22F2N4O2
Molecular Weight520.54 g/mol
Exact Mass520.17
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[3-(5-methyl-3-phenylquinolin-6-yl)prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
SMILESCc1c(C#CCNC(=O)c2cncn(Cc3ccc(F)c(F)c3)c2=O)ccc2ncc(-c3ccccc3)cc12
InChIInChI=1S/C31H22F2N4O2/c1-20-22(10-12-29-25(20)15-24(16-36-29)23-6-3-2-4-7-23)8-5-13-35-30(38)26-17-34-19-37(31(26)39)18-21-9-11-27(32)28(33)14-21/h2-4,6-7,9-12,14-17,19H,13,18H2,1H3,(H,35,38)
InChIKeyIRMFYFCCZYKQHA-UHFFFAOYSA-N
XLogP4.87
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.54
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(5-methyl-3-phenylquinolin-6-yl)prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-(5-methyl-3-phenylquinolin-6-yl)prop-2-ynyl]-6-oxopyrimidine-5-carboxamide (CID 67476221) is 1-[(3,4-difluorophenyl)methyl]-N-[3-(5-methyl-3-phenylquinolin-6-yl)prop-2-ynyl]-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[3-(5-methyl-3-phenylquinolin-6-yl)prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[3-(5-methyl-3-phenylquinolin-6-yl)prop-2-ynyl]-6-oxopyrimidine-5-carboxamide is Cc1c(C#CCNC(=O)c2cncn(Cc3ccc(F)c(F)c3)c2=O)ccc2ncc(-c3ccccc3)cc12.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[3-(5-methyl-3-phenylquinolin-6-yl)prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
The InChIKey is IRMFYFCCZYKQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F2N4O2/c1-20-22(10-12-29-25(20)15-24(16-36-29)23-6-3-2-4-7-23)8-5-13-35-30(38)26-17-34-19-37(31(26)39)18-21-9-11-27(32)28(33)14-21/h2-4,6-7,9-12,14-17,19H,13,18H2,1H3,(H,35,38).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[3-(5-methyl-3-phenylquinolin-6-yl)prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[3-(5-methyl-3-phenylquinolin-6-yl)prop-2-ynyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 520.54 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-[3-(5-methyl-3-phenylquinolin-6-yl)prop-2-ynyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 67476221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).