6-bromo-N-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]quinazolin-4-amine

C20H17BrN4OS — CID 21002527

IUPAC6-bromo-N-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]quinazolin-4-amine
SMILESCOc1ccc(-c2csc(CCNc3ncnc4ccc(Br)cc34)n2)cc1
InChIInChI=1S/C20H17BrN4OS/c1-26-15-5-2-13(3-6-15)18-11-27-19(25-18)8-9-22-20-16-10-14(21)4-7-17(16)23-12-24-20/h2-7,10-12H,8-9H2,1H3,(H,22,23,24)
InChIKeyHPTBUNIGBTVTKQ-UHFFFAOYSA-N
MW441.35 g/mol
LogP5.18
Rot. Bonds6

About 6-bromo-N-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]quinazolin-4-amine

6-bromo-N-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]quinazolin-4-amine (PubChem CID 21002527) has the molecular formula C20H17BrN4OS and a molecular weight of 441.35 g/mol. Its IUPAC name is 6-bromo-N-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-bromo-N-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]quinazolin-4-amine
PubChem CID21002527
Molecular FormulaC20H17BrN4OS
Molecular Weight441.35 g/mol
Exact Mass440.03
IUPAC Name6-bromo-N-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]quinazolin-4-amine
SMILESCOc1ccc(-c2csc(CCNc3ncnc4ccc(Br)cc34)n2)cc1
InChIInChI=1S/C20H17BrN4OS/c1-26-15-5-2-13(3-6-15)18-11-27-19(25-18)8-9-22-20-16-10-14(21)4-7-17(16)23-12-24-20/h2-7,10-12H,8-9H2,1H3,(H,22,23,24)
InChIKeyHPTBUNIGBTVTKQ-UHFFFAOYSA-N
XLogP5.18
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.35
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]quinazolin-4-amine?
The IUPAC name of 6-bromo-N-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]quinazolin-4-amine (CID 21002527) is 6-bromo-N-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]quinazolin-4-amine.
What is the SMILES notation for 6-bromo-N-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]quinazolin-4-amine?
The canonical SMILES for 6-bromo-N-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]quinazolin-4-amine is COc1ccc(-c2csc(CCNc3ncnc4ccc(Br)cc34)n2)cc1.
What is the InChIKey of 6-bromo-N-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]quinazolin-4-amine?
The InChIKey is HPTBUNIGBTVTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4OS/c1-26-15-5-2-13(3-6-15)18-11-27-19(25-18)8-9-22-20-16-10-14(21)4-7-17(16)23-12-24-20/h2-7,10-12H,8-9H2,1H3,(H,22,23,24).
What are the key properties of 6-bromo-N-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]quinazolin-4-amine?
6-bromo-N-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]quinazolin-4-amine has a molecular weight of 441.35 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 21002527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).