1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-(8-methoxy-2-methylquinazolin-6-yl)prop-2-enyl]-6-oxopyrimidine-5-carboxamide

C25H21F2N5O3 — CID 143926163

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-(8-methoxy-2-methylquinazolin-6-yl)prop-2-enyl]-6-oxopyrimidine-5-carboxamide
SMILESCOc1cc(/C=C/CNC(=O)c2cncn(Cc3ccc(F)c(F)c3)c2=O)cc2cnc(C)nc12
InChIInChI=1S/C25H21F2N5O3/c1-15-30-11-18-8-16(10-22(35-2)23(18)31-15)4-3-7-29-24(33)19-12-28-14-32(25(19)34)13-17-5-6-20(26)21(27)9-17/h3-6,8-12,14H,7,13H2,1-2H3,(H,29,33)/b4-3+
InChIKeyIPQBZHDOPLQTJV-ONEGZZNKSA-N
MW477.47 g/mol
LogP3.27
Rot. Bonds7

About 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-(8-methoxy-2-methylquinazolin-6-yl)prop-2-enyl]-6-oxopyrimidine-5-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-(8-methoxy-2-methylquinazolin-6-yl)prop-2-enyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 143926163) has the molecular formula C25H21F2N5O3 and a molecular weight of 477.47 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-(8-methoxy-2-methylquinazolin-6-yl)prop-2-enyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-(8-methoxy-2-methylquinazolin-6-yl)prop-2-enyl]-6-oxopyrimidine-5-carboxamide
PubChem CID143926163
Molecular FormulaC25H21F2N5O3
Molecular Weight477.47 g/mol
Exact Mass477.16
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-(8-methoxy-2-methylquinazolin-6-yl)prop-2-enyl]-6-oxopyrimidine-5-carboxamide
SMILESCOc1cc(/C=C/CNC(=O)c2cncn(Cc3ccc(F)c(F)c3)c2=O)cc2cnc(C)nc12
InChIInChI=1S/C25H21F2N5O3/c1-15-30-11-18-8-16(10-22(35-2)23(18)31-15)4-3-7-29-24(33)19-12-28-14-32(25(19)34)13-17-5-6-20(26)21(27)9-17/h3-6,8-12,14H,7,13H2,1-2H3,(H,29,33)/b4-3+
InChIKeyIPQBZHDOPLQTJV-ONEGZZNKSA-N
XLogP3.27
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[2-(cyclopropylamino)quinazolin-6-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide
CID 67186830
1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-[(5-methyl-1H-imidazol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide
CID 57464964
1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-[(2-methyl-1H-imidazol-5-yl)methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide
CID 67185162
1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide
CID 123671838
1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-[[4-(methylaminomethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide
CID 143926279
N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide
CID 44621953
5-[(E)-5-(2-anilino-8-piperidin-4-yloxyquinazolin-6-yl)pent-4-enoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one
CID 58567529
6-[[[1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carbonyl]amino]methyl]-N-methylquinoline-3-carboxamide
CID 67477766
N-[3-[4-(5-amino-3-anilino-1,2,4-triazol-1-yl)-5-methoxy-6-(piperidin-3-ylamino)pyrimidin-2-yl]prop-2-enyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide
CID 67184484
1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(4-phenylquinazolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide
CID 67476350
1-[(3,4-difluorophenyl)methyl]-N-[[4-[3-(dimethylamino)propoxy]quinazolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide
CID 67477819
1-[(3,4-difluorophenyl)methyl]-N-[3-[3-[2-(dimethylamino)ethyl-methylamino]quinoxalin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
CID 67476171

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-(8-methoxy-2-methylquinazolin-6-yl)prop-2-enyl]-6-oxopyrimidine-5-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-(8-methoxy-2-methylquinazolin-6-yl)prop-2-enyl]-6-oxopyrimidine-5-carboxamide (CID 143926163) is 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-(8-methoxy-2-methylquinazolin-6-yl)prop-2-enyl]-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-(8-methoxy-2-methylquinazolin-6-yl)prop-2-enyl]-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-(8-methoxy-2-methylquinazolin-6-yl)prop-2-enyl]-6-oxopyrimidine-5-carboxamide is COc1cc(/C=C/CNC(=O)c2cncn(Cc3ccc(F)c(F)c3)c2=O)cc2cnc(C)nc12.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-(8-methoxy-2-methylquinazolin-6-yl)prop-2-enyl]-6-oxopyrimidine-5-carboxamide?
The InChIKey is IPQBZHDOPLQTJV-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H21F2N5O3/c1-15-30-11-18-8-16(10-22(35-2)23(18)31-15)4-3-7-29-24(33)19-12-28-14-32(25(19)34)13-17-5-6-20(26)21(27)9-17/h3-6,8-12,14H,7,13H2,1-2H3,(H,29,33)/b4-3+.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-(8-methoxy-2-methylquinazolin-6-yl)prop-2-enyl]-6-oxopyrimidine-5-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-(8-methoxy-2-methylquinazolin-6-yl)prop-2-enyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 477.47 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-(8-methoxy-2-methylquinazolin-6-yl)prop-2-enyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 143926163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).