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

C21H17BrClN5O — CID 15956788

IUPAC3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]-6-bromo-2-methylquinazolin-4-one
SMILESCCc1nc(-n2c(C)nc3ccc(Br)cc3c2=O)nc(N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H17BrClN5O/c1-3-16-18(12-4-7-14(23)8-5-12)19(24)27-21(26-16)28-11(2)25-17-9-6-13(22)10-15(17)20(28)29/h4-10H,3H2,1-2H3,(H2,24,26,27)
InChIKeyGTTZMKULYUDURE-UHFFFAOYSA-N
MW470.76 g/mol
LogP4.71
Rot. Bonds3

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

3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]-6-bromo-2-methylquinazolin-4-one (PubChem CID 15956788) has the molecular formula C21H17BrClN5O and a molecular weight of 470.76 g/mol. Its IUPAC name is 3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]-6-bromo-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]-6-bromo-2-methylquinazolin-4-one
PubChem CID15956788
Molecular FormulaC21H17BrClN5O
Molecular Weight470.76 g/mol
Exact Mass469.03
IUPAC Name3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]-6-bromo-2-methylquinazolin-4-one
SMILESCCc1nc(-n2c(C)nc3ccc(Br)cc3c2=O)nc(N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H17BrClN5O/c1-3-16-18(12-4-7-14(23)8-5-12)19(24)27-21(26-16)28-11(2)25-17-9-6-13(22)10-15(17)20(28)29/h4-10H,3H2,1-2H3,(H2,24,26,27)
InChIKeyGTTZMKULYUDURE-UHFFFAOYSA-N
XLogP4.71
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.76
LogP ≤ 54.71
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-methylquinazolin-4-one?
The IUPAC name of 3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]-6-bromo-2-methylquinazolin-4-one (CID 15956788) is 3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]-6-bromo-2-methylquinazolin-4-one.
What is the SMILES notation for 3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]-6-bromo-2-methylquinazolin-4-one?
The canonical SMILES for 3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]-6-bromo-2-methylquinazolin-4-one is CCc1nc(-n2c(C)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-methylquinazolin-4-one?
The InChIKey is GTTZMKULYUDURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrClN5O/c1-3-16-18(12-4-7-14(23)8-5-12)19(24)27-21(26-16)28-11(2)25-17-9-6-13(22)10-15(17)20(28)29/h4-10H,3H2,1-2H3,(H2,24,26,27).
What are the key properties of 3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]-6-bromo-2-methylquinazolin-4-one?
3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]-6-bromo-2-methylquinazolin-4-one has a molecular weight of 470.76 g/mol, XLogP of 4.71, 3 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-methylquinazolin-4-one is sourced from PubChem (CID 15956788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).