3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]-6-bromo-2-phenylquinazolin-4-one

C26H19BrClN5O — CID 15956789

IUPAC3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]-6-bromo-2-phenylquinazolin-4-one
SMILESCCc1nc(-n2c(-c3ccccc3)nc3ccc(Br)cc3c2=O)nc(N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C26H19BrClN5O/c1-2-20-22(15-8-11-18(28)12-9-15)23(29)32-26(31-20)33-24(16-6-4-3-5-7-16)30-21-13-10-17(27)14-19(21)25(33)34/h3-14H,2H2,1H3,(H2,29,31,32)
InChIKeyRUEIWONKXLIVJN-UHFFFAOYSA-N
MW532.83 g/mol
LogP6.07
Rot. Bonds4

About 3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]-6-bromo-2-phenylquinazolin-4-one

3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]-6-bromo-2-phenylquinazolin-4-one (PubChem CID 15956789) has the molecular formula C26H19BrClN5O and a molecular weight of 532.83 g/mol. Its IUPAC name is 3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]-6-bromo-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]-6-bromo-2-phenylquinazolin-4-one
PubChem CID15956789
Molecular FormulaC26H19BrClN5O
Molecular Weight532.83 g/mol
Exact Mass531.05
IUPAC Name3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]-6-bromo-2-phenylquinazolin-4-one
SMILESCCc1nc(-n2c(-c3ccccc3)nc3ccc(Br)cc3c2=O)nc(N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C26H19BrClN5O/c1-2-20-22(15-8-11-18(28)12-9-15)23(29)32-26(31-20)33-24(16-6-4-3-5-7-16)30-21-13-10-17(27)14-19(21)25(33)34/h3-14H,2H2,1H3,(H2,29,31,32)
InChIKeyRUEIWONKXLIVJN-UHFFFAOYSA-N
XLogP6.07
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.83
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]-6-bromo-2-phenylquinazolin-4-one?
The IUPAC name of 3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]-6-bromo-2-phenylquinazolin-4-one (CID 15956789) is 3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]-6-bromo-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]-6-bromo-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]-6-bromo-2-phenylquinazolin-4-one is CCc1nc(-n2c(-c3ccccc3)nc3ccc(Br)cc3c2=O)nc(N)c1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]-6-bromo-2-phenylquinazolin-4-one?
The InChIKey is RUEIWONKXLIVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrClN5O/c1-2-20-22(15-8-11-18(28)12-9-15)23(29)32-26(31-20)33-24(16-6-4-3-5-7-16)30-21-13-10-17(27)14-19(21)25(33)34/h3-14H,2H2,1H3,(H2,29,31,32).
What are the key properties of 3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]-6-bromo-2-phenylquinazolin-4-one?
3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]-6-bromo-2-phenylquinazolin-4-one has a molecular weight of 532.83 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]-6-bromo-2-phenylquinazolin-4-one is sourced from PubChem (CID 15956789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).