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

C24H17F2N5O2 — CID 67476351

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[3-(4-methylquinazolin-6-yl)prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
SMILESCc1ncnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12
InChIInChI=1S/C24H17F2N5O2/c1-15-18-9-16(5-7-22(18)30-13-29-15)3-2-8-28-23(32)19-11-27-14-31(24(19)33)12-17-4-6-20(25)21(26)10-17/h4-7,9-11,13-14H,8,12H2,1H3,(H,28,32)
InChIKeyVXARTAIIYGQJAB-UHFFFAOYSA-N
MW445.43 g/mol
LogP2.60
Rot. Bonds4

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

1-[(3,4-difluorophenyl)methyl]-N-[3-(4-methylquinazolin-6-yl)prop-2-ynyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 67476351) has the molecular formula C24H17F2N5O2 and a molecular weight of 445.43 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[3-(4-methylquinazolin-6-yl)prop-2-ynyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[3-(4-methylquinazolin-6-yl)prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
PubChem CID67476351
Molecular FormulaC24H17F2N5O2
Molecular Weight445.43 g/mol
Exact Mass445.14
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[3-(4-methylquinazolin-6-yl)prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
SMILESCc1ncnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12
InChIInChI=1S/C24H17F2N5O2/c1-15-18-9-16(5-7-22(18)30-13-29-15)3-2-8-28-23(32)19-11-27-14-31(24(19)33)12-17-4-6-20(25)21(26)10-17/h4-7,9-11,13-14H,8,12H2,1H3,(H,28,32)
InChIKeyVXARTAIIYGQJAB-UHFFFAOYSA-N
XLogP2.60
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 52.60
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-(4-methylquinazolin-6-yl)prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-(4-methylquinazolin-6-yl)prop-2-ynyl]-6-oxopyrimidine-5-carboxamide (CID 67476351) is 1-[(3,4-difluorophenyl)methyl]-N-[3-(4-methylquinazolin-6-yl)prop-2-ynyl]-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[3-(4-methylquinazolin-6-yl)prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[3-(4-methylquinazolin-6-yl)prop-2-ynyl]-6-oxopyrimidine-5-carboxamide is Cc1ncnc2ccc(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-methylquinazolin-6-yl)prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
The InChIKey is VXARTAIIYGQJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N5O2/c1-15-18-9-16(5-7-22(18)30-13-29-15)3-2-8-28-23(32)19-11-27-14-31(24(19)33)12-17-4-6-20(25)21(26)10-17/h4-7,9-11,13-14H,8,12H2,1H3,(H,28,32).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[3-(4-methylquinazolin-6-yl)prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[3-(4-methylquinazolin-6-yl)prop-2-ynyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 445.43 g/mol, XLogP of 2.60, 4 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-(4-methylquinazolin-6-yl)prop-2-ynyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 67476351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).