6-bromo-N-(1,4-dithian-2-ylmethyl)quinazolin-4-amine

C13H14BrN3S2 — CID 133348873

IUPAC6-bromo-N-(1,4-dithian-2-ylmethyl)quinazolin-4-amine
SMILESBrc1ccc2ncnc(NCC3CSCCS3)c2c1
InChIInChI=1S/C13H14BrN3S2/c14-9-1-2-12-11(5-9)13(17-8-16-12)15-6-10-7-18-3-4-19-10/h1-2,5,8,10H,3-4,6-7H2,(H,15,16,17)
InChIKeyFWNNEZHASFLEQF-UHFFFAOYSA-N
MW356.31 g/mol
LogP3.65
Rot. Bonds3

About 6-bromo-N-(1,4-dithian-2-ylmethyl)quinazolin-4-amine

6-bromo-N-(1,4-dithian-2-ylmethyl)quinazolin-4-amine (PubChem CID 133348873) has the molecular formula C13H14BrN3S2 and a molecular weight of 356.31 g/mol. Its IUPAC name is 6-bromo-N-(1,4-dithian-2-ylmethyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-bromo-N-(1,4-dithian-2-ylmethyl)quinazolin-4-amine
PubChem CID133348873
Molecular FormulaC13H14BrN3S2
Molecular Weight356.31 g/mol
Exact Mass354.98
IUPAC Name6-bromo-N-(1,4-dithian-2-ylmethyl)quinazolin-4-amine
SMILESBrc1ccc2ncnc(NCC3CSCCS3)c2c1
InChIInChI=1S/C13H14BrN3S2/c14-9-1-2-12-11(5-9)13(17-8-16-12)15-6-10-7-18-3-4-19-10/h1-2,5,8,10H,3-4,6-7H2,(H,15,16,17)
InChIKeyFWNNEZHASFLEQF-UHFFFAOYSA-N
XLogP3.65
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-bromo-N-[(1,1-dioxothietan-3-yl)methyl]quinazolin-4-amine
CID 154763470
5-bromo-N-(1,4-dithian-2-ylmethyl)pyridin-2-amine
CID 115689549
6-bromo-N-[(1-phenylpyrrolidin-3-yl)methyl]quinazolin-4-amine
CID 87021035
4-bromo-2-chloro-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide
CID 113253324
2-[(6-bromoquinazolin-4-yl)amino]acetic acid;hydrochloride
CID 18590558
6-bromo-N-[(2-phenyloxolan-3-yl)methyl]quinazolin-4-amine
CID 133353341
6-bromo-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]quinazolin-4-amine
CID 87021044
6-nitro-N-(thiolan-3-ylmethyl)quinazolin-4-amine
CID 107296771
6-bromo-N-[2-(cyclopropylmethoxy)ethyl]quinazolin-4-amine
CID 86900440
3-bromo-2-N-(1,4-dithian-2-ylmethyl)-4-methylpyridine-2,5-diamine
CID 113489304
6-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]quinazolin-4-amine
CID 133459268
4-[[(6-bromoquinazolin-4-yl)amino]methyl]oxan-4-ol
CID 86946176

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(1,4-dithian-2-ylmethyl)quinazolin-4-amine?
The IUPAC name of 6-bromo-N-(1,4-dithian-2-ylmethyl)quinazolin-4-amine (CID 133348873) is 6-bromo-N-(1,4-dithian-2-ylmethyl)quinazolin-4-amine.
What is the SMILES notation for 6-bromo-N-(1,4-dithian-2-ylmethyl)quinazolin-4-amine?
The canonical SMILES for 6-bromo-N-(1,4-dithian-2-ylmethyl)quinazolin-4-amine is Brc1ccc2ncnc(NCC3CSCCS3)c2c1.
What is the InChIKey of 6-bromo-N-(1,4-dithian-2-ylmethyl)quinazolin-4-amine?
The InChIKey is FWNNEZHASFLEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3S2/c14-9-1-2-12-11(5-9)13(17-8-16-12)15-6-10-7-18-3-4-19-10/h1-2,5,8,10H,3-4,6-7H2,(H,15,16,17).
What are the key properties of 6-bromo-N-(1,4-dithian-2-ylmethyl)quinazolin-4-amine?
6-bromo-N-(1,4-dithian-2-ylmethyl)quinazolin-4-amine has a molecular weight of 356.31 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(1,4-dithian-2-ylmethyl)quinazolin-4-amine is sourced from PubChem (CID 133348873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).