N-[(5-chloropyrimidin-2-yl)methyl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine

C20H15ClFN5O — CID 155728512

IUPACN-[(5-chloropyrimidin-2-yl)methyl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine
SMILESCOc1cc(-c2ccc(F)cc2)cc2c(NCc3ncc(Cl)cn3)ncnc12
InChIInChI=1S/C20H15ClFN5O/c1-28-17-7-13(12-2-4-15(22)5-3-12)6-16-19(17)26-11-27-20(16)25-10-18-23-8-14(21)9-24-18/h2-9,11H,10H2,1H3,(H,25,26,27)
InChIKeyAGDYEMINHQDOMR-UHFFFAOYSA-N
MW395.83 g/mol
LogP4.50
Rot. Bonds5

About N-[(5-chloropyrimidin-2-yl)methyl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine

N-[(5-chloropyrimidin-2-yl)methyl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine (PubChem CID 155728512) has the molecular formula C20H15ClFN5O and a molecular weight of 395.83 g/mol. Its IUPAC name is N-[(5-chloropyrimidin-2-yl)methyl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine.

Molecular Properties

Compound NameN-[(5-chloropyrimidin-2-yl)methyl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine
PubChem CID155728512
Molecular FormulaC20H15ClFN5O
Molecular Weight395.83 g/mol
Exact Mass395.09
IUPAC NameN-[(5-chloropyrimidin-2-yl)methyl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine
SMILESCOc1cc(-c2ccc(F)cc2)cc2c(NCc3ncc(Cl)cn3)ncnc12
InChIInChI=1S/C20H15ClFN5O/c1-28-17-7-13(12-2-4-15(22)5-3-12)6-16-19(17)26-11-27-20(16)25-10-18-23-8-14(21)9-24-18/h2-9,11H,10H2,1H3,(H,25,26,27)
InChIKeyAGDYEMINHQDOMR-UHFFFAOYSA-N
XLogP4.50
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.83
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloropyrimidin-2-yl)methyl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine?
The IUPAC name of N-[(5-chloropyrimidin-2-yl)methyl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine (CID 155728512) is N-[(5-chloropyrimidin-2-yl)methyl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine.
What is the SMILES notation for N-[(5-chloropyrimidin-2-yl)methyl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine?
The canonical SMILES for N-[(5-chloropyrimidin-2-yl)methyl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine is COc1cc(-c2ccc(F)cc2)cc2c(NCc3ncc(Cl)cn3)ncnc12.
What is the InChIKey of N-[(5-chloropyrimidin-2-yl)methyl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine?
The InChIKey is AGDYEMINHQDOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN5O/c1-28-17-7-13(12-2-4-15(22)5-3-12)6-16-19(17)26-11-27-20(16)25-10-18-23-8-14(21)9-24-18/h2-9,11H,10H2,1H3,(H,25,26,27).
What are the key properties of N-[(5-chloropyrimidin-2-yl)methyl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine?
N-[(5-chloropyrimidin-2-yl)methyl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine has a molecular weight of 395.83 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloropyrimidin-2-yl)methyl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine is sourced from PubChem (CID 155728512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).