2-(5-bromothiophen-2-yl)-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine

C13H14BrN3S — CID 62202786

IUPAC2-(5-bromothiophen-2-yl)-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESCNc1nc(-c2ccc(Br)s2)nc2c1CCCC2
InChIInChI=1S/C13H14BrN3S/c1-15-12-8-4-2-3-5-9(8)16-13(17-12)10-6-7-11(14)18-10/h6-7H,2-5H2,1H3,(H,15,16,17)
InChIKeyIVVHMJRQOVZZJL-UHFFFAOYSA-N
MW324.25 g/mol
LogP3.89
Rot. Bonds2

About 2-(5-bromothiophen-2-yl)-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine

2-(5-bromothiophen-2-yl)-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine (PubChem CID 62202786) has the molecular formula C13H14BrN3S and a molecular weight of 324.25 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine
PubChem CID62202786
Molecular FormulaC13H14BrN3S
Molecular Weight324.25 g/mol
Exact Mass323.01
IUPAC Name2-(5-bromothiophen-2-yl)-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESCNc1nc(-c2ccc(Br)s2)nc2c1CCCC2
InChIInChI=1S/C13H14BrN3S/c1-15-12-8-4-2-3-5-9(8)16-13(17-12)10-6-7-11(14)18-10/h6-7H,2-5H2,1H3,(H,15,16,17)
InChIKeyIVVHMJRQOVZZJL-UHFFFAOYSA-N
XLogP3.89
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-2-yl)-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine?
The IUPAC name of 2-(5-bromothiophen-2-yl)-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine (CID 62202786) is 2-(5-bromothiophen-2-yl)-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine?
The canonical SMILES for 2-(5-bromothiophen-2-yl)-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine is CNc1nc(-c2ccc(Br)s2)nc2c1CCCC2.
What is the InChIKey of 2-(5-bromothiophen-2-yl)-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine?
The InChIKey is IVVHMJRQOVZZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3S/c1-15-12-8-4-2-3-5-9(8)16-13(17-12)10-6-7-11(14)18-10/h6-7H,2-5H2,1H3,(H,15,16,17).
What are the key properties of 2-(5-bromothiophen-2-yl)-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine?
2-(5-bromothiophen-2-yl)-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine has a molecular weight of 324.25 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-2-yl)-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine is sourced from PubChem (CID 62202786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).