1-[(3,4-difluorophenyl)methyl]-6-oxo-N-(3-quinolin-6-ylprop-2-ynyl)pyrimidine-5-carboxamide

C24H16F2N4O2 — CID 67476224

IUPAC1-[(3,4-difluorophenyl)methyl]-6-oxo-N-(3-quinolin-6-ylprop-2-ynyl)pyrimidine-5-carboxamide
SMILESO=C(NCC#Cc1ccc2ncccc2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C24H16F2N4O2/c25-20-7-5-17(12-21(20)26)14-30-15-27-13-19(24(30)32)23(31)29-10-1-3-16-6-8-22-18(11-16)4-2-9-28-22/h2,4-9,11-13,15H,10,14H2,(H,29,31)
InChIKeyHWAMDGVEODEBKO-UHFFFAOYSA-N
MW430.41 g/mol
LogP2.90
Rot. Bonds4

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

1-[(3,4-difluorophenyl)methyl]-6-oxo-N-(3-quinolin-6-ylprop-2-ynyl)pyrimidine-5-carboxamide (PubChem CID 67476224) has the molecular formula C24H16F2N4O2 and a molecular weight of 430.41 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-(3-quinolin-6-ylprop-2-ynyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-6-oxo-N-(3-quinolin-6-ylprop-2-ynyl)pyrimidine-5-carboxamide
PubChem CID67476224
Molecular FormulaC24H16F2N4O2
Molecular Weight430.41 g/mol
Exact Mass430.12
IUPAC Name1-[(3,4-difluorophenyl)methyl]-6-oxo-N-(3-quinolin-6-ylprop-2-ynyl)pyrimidine-5-carboxamide
SMILESO=C(NCC#Cc1ccc2ncccc2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C24H16F2N4O2/c25-20-7-5-17(12-21(20)26)14-30-15-27-13-19(24(30)32)23(31)29-10-1-3-16-6-8-22-18(11-16)4-2-9-28-22/h2,4-9,11-13,15H,10,14H2,(H,29,31)
InChIKeyHWAMDGVEODEBKO-UHFFFAOYSA-N
XLogP2.90
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 52.90
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]-6-oxo-N-(3-quinolin-6-ylprop-2-ynyl)pyrimidine-5-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-(3-quinolin-6-ylprop-2-ynyl)pyrimidine-5-carboxamide (CID 67476224) is 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-(3-quinolin-6-ylprop-2-ynyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-(3-quinolin-6-ylprop-2-ynyl)pyrimidine-5-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-(3-quinolin-6-ylprop-2-ynyl)pyrimidine-5-carboxamide is O=C(NCC#Cc1ccc2ncccc2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-(3-quinolin-6-ylprop-2-ynyl)pyrimidine-5-carboxamide?
The InChIKey is HWAMDGVEODEBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F2N4O2/c25-20-7-5-17(12-21(20)26)14-30-15-27-13-19(24(30)32)23(31)29-10-1-3-16-6-8-22-18(11-16)4-2-9-28-22/h2,4-9,11-13,15H,10,14H2,(H,29,31).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-6-oxo-N-(3-quinolin-6-ylprop-2-ynyl)pyrimidine-5-carboxamide?
1-[(3,4-difluorophenyl)methyl]-6-oxo-N-(3-quinolin-6-ylprop-2-ynyl)pyrimidine-5-carboxamide has a molecular weight of 430.41 g/mol, XLogP of 2.90, 4 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-quinolin-6-ylprop-2-ynyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 67476224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).