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

C30H20F2N4O2 — CID 67476222

IUPAC1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(3-phenylquinolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide
SMILESO=C(NCC#Cc1ccc2ncc(-c3ccccc3)cc2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C30H20F2N4O2/c31-26-10-8-21(14-27(26)32)18-36-19-33-17-25(30(36)38)29(37)34-12-4-5-20-9-11-28-23(13-20)15-24(16-35-28)22-6-2-1-3-7-22/h1-3,6-11,13-17,19H,12,18H2,(H,34,37)
InChIKeyYAQIBRSUNDTFBC-UHFFFAOYSA-N
MW506.51 g/mol
LogP4.57
Rot. Bonds5

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

1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(3-phenylquinolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide (PubChem CID 67476222) has the molecular formula C30H20F2N4O2 and a molecular weight of 506.51 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(3-phenylquinolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(3-phenylquinolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide
PubChem CID67476222
Molecular FormulaC30H20F2N4O2
Molecular Weight506.51 g/mol
Exact Mass506.16
IUPAC Name1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(3-phenylquinolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide
SMILESO=C(NCC#Cc1ccc2ncc(-c3ccccc3)cc2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C30H20F2N4O2/c31-26-10-8-21(14-27(26)32)18-36-19-33-17-25(30(36)38)29(37)34-12-4-5-20-9-11-28-23(13-20)15-24(16-35-28)22-6-2-1-3-7-22/h1-3,6-11,13-17,19H,12,18H2,(H,34,37)
InChIKeyYAQIBRSUNDTFBC-UHFFFAOYSA-N
XLogP4.57
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(3-phenylquinolin-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-(3-phenylquinolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(3-phenylquinolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide (CID 67476222) is 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(3-phenylquinolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(3-phenylquinolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(3-phenylquinolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide is O=C(NCC#Cc1ccc2ncc(-c3ccccc3)cc2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(3-phenylquinolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide?
The InChIKey is YAQIBRSUNDTFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F2N4O2/c31-26-10-8-21(14-27(26)32)18-36-19-33-17-25(30(36)38)29(37)34-12-4-5-20-9-11-28-23(13-20)15-24(16-35-28)22-6-2-1-3-7-22/h1-3,6-11,13-17,19H,12,18H2,(H,34,37).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(3-phenylquinolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide?
1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(3-phenylquinolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide has a molecular weight of 506.51 g/mol, XLogP of 4.57, 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]-6-oxo-N-[3-(3-phenylquinolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 67476222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).