1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(4-phenylquinazolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide

C29H19F2N5O2 — CID 67476350

IUPAC1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(4-phenylquinazolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide
SMILESO=C(NCC#Cc1ccc2ncnc(-c3ccccc3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C29H19F2N5O2/c30-24-10-8-20(14-25(24)31)16-36-18-32-15-23(29(36)38)28(37)33-12-4-5-19-9-11-26-22(13-19)27(35-17-34-26)21-6-2-1-3-7-21/h1-3,6-11,13-15,17-18H,12,16H2,(H,33,37)
InChIKeyWESDHGZNZJHYCH-UHFFFAOYSA-N
MW507.50 g/mol
LogP3.96
Rot. Bonds5

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

1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(4-phenylquinazolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide (PubChem CID 67476350) has the molecular formula C29H19F2N5O2 and a molecular weight of 507.50 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(4-phenylquinazolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(4-phenylquinazolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide
PubChem CID67476350
Molecular FormulaC29H19F2N5O2
Molecular Weight507.50 g/mol
Exact Mass507.15
IUPAC Name1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(4-phenylquinazolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide
SMILESO=C(NCC#Cc1ccc2ncnc(-c3ccccc3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C29H19F2N5O2/c30-24-10-8-20(14-25(24)31)16-36-18-32-15-23(29(36)38)28(37)33-12-4-5-19-9-11-26-22(13-19)27(35-17-34-26)21-6-2-1-3-7-21/h1-3,6-11,13-15,17-18H,12,16H2,(H,33,37)
InChIKeyWESDHGZNZJHYCH-UHFFFAOYSA-N
XLogP3.96
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.50
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(4-phenylquinazolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(4-phenylquinazolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(4-phenylquinazolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide (CID 67476350) is 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(4-phenylquinazolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(4-phenylquinazolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(4-phenylquinazolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide is O=C(NCC#Cc1ccc2ncnc(-c3ccccc3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(4-phenylquinazolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide?
The InChIKey is WESDHGZNZJHYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F2N5O2/c30-24-10-8-20(14-25(24)31)16-36-18-32-15-23(29(36)38)28(37)33-12-4-5-19-9-11-26-22(13-19)27(35-17-34-26)21-6-2-1-3-7-21/h1-3,6-11,13-15,17-18H,12,16H2,(H,33,37).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(4-phenylquinazolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide?
1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(4-phenylquinazolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide has a molecular weight of 507.50 g/mol, XLogP of 3.96, 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]-6-oxo-N-[3-(4-phenylquinazolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 67476350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).