N-[(5-bromothiophen-3-yl)methyl]-2-(difluoromethyl)-N-methylquinazolin-4-amine

C15H12BrF2N3S — CID 56574304

IUPACN-[(5-bromothiophen-3-yl)methyl]-2-(difluoromethyl)-N-methylquinazolin-4-amine
SMILESCN(Cc1csc(Br)c1)c1nc(C(F)F)nc2ccccc12
InChIInChI=1S/C15H12BrF2N3S/c1-21(7-9-6-12(16)22-8-9)15-10-4-2-3-5-11(10)19-14(20-15)13(17)18/h2-6,8,13H,7H2,1H3
InChIKeyYYEKQBFHSOBVMQ-UHFFFAOYSA-N
MW384.25 g/mol
LogP5.03
Rot. Bonds4

About N-[(5-bromothiophen-3-yl)methyl]-2-(difluoromethyl)-N-methylquinazolin-4-amine

N-[(5-bromothiophen-3-yl)methyl]-2-(difluoromethyl)-N-methylquinazolin-4-amine (PubChem CID 56574304) has the molecular formula C15H12BrF2N3S and a molecular weight of 384.25 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-2-(difluoromethyl)-N-methylquinazolin-4-amine.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-2-(difluoromethyl)-N-methylquinazolin-4-amine
PubChem CID56574304
Molecular FormulaC15H12BrF2N3S
Molecular Weight384.25 g/mol
Exact Mass382.99
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-2-(difluoromethyl)-N-methylquinazolin-4-amine
SMILESCN(Cc1csc(Br)c1)c1nc(C(F)F)nc2ccccc12
InChIInChI=1S/C15H12BrF2N3S/c1-21(7-9-6-12(16)22-8-9)15-10-4-2-3-5-11(10)19-14(20-15)13(17)18/h2-6,8,13H,7H2,1H3
InChIKeyYYEKQBFHSOBVMQ-UHFFFAOYSA-N
XLogP5.03
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.25
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-2-(difluoromethyl)-N-methylquinazolin-4-amine?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-2-(difluoromethyl)-N-methylquinazolin-4-amine (CID 56574304) is N-[(5-bromothiophen-3-yl)methyl]-2-(difluoromethyl)-N-methylquinazolin-4-amine.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-2-(difluoromethyl)-N-methylquinazolin-4-amine?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-2-(difluoromethyl)-N-methylquinazolin-4-amine is CN(Cc1csc(Br)c1)c1nc(C(F)F)nc2ccccc12.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-2-(difluoromethyl)-N-methylquinazolin-4-amine?
The InChIKey is YYEKQBFHSOBVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF2N3S/c1-21(7-9-6-12(16)22-8-9)15-10-4-2-3-5-11(10)19-14(20-15)13(17)18/h2-6,8,13H,7H2,1H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-2-(difluoromethyl)-N-methylquinazolin-4-amine?
N-[(5-bromothiophen-3-yl)methyl]-2-(difluoromethyl)-N-methylquinazolin-4-amine has a molecular weight of 384.25 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-2-(difluoromethyl)-N-methylquinazolin-4-amine is sourced from PubChem (CID 56574304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).