2-N-benzyl-6-bromo-4-N-methylquinazoline-2,4-diamine

C16H15BrN4 — CID 138683080

IUPAC2-N-benzyl-6-bromo-4-N-methylquinazoline-2,4-diamine
SMILESCNc1nc(NCc2ccccc2)nc2ccc(Br)cc12
InChIInChI=1S/C16H15BrN4/c1-18-15-13-9-12(17)7-8-14(13)20-16(21-15)19-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H2,18,19,20,21)
InChIKeySSTINSNFGQSLFO-UHFFFAOYSA-N
MW343.23 g/mol
LogP4.05
Rot. Bonds4

About 2-N-benzyl-6-bromo-4-N-methylquinazoline-2,4-diamine

2-N-benzyl-6-bromo-4-N-methylquinazoline-2,4-diamine (PubChem CID 138683080) has the molecular formula C16H15BrN4 and a molecular weight of 343.23 g/mol. Its IUPAC name is 2-N-benzyl-6-bromo-4-N-methylquinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-benzyl-6-bromo-4-N-methylquinazoline-2,4-diamine
PubChem CID138683080
Molecular FormulaC16H15BrN4
Molecular Weight343.23 g/mol
Exact Mass342.05
IUPAC Name2-N-benzyl-6-bromo-4-N-methylquinazoline-2,4-diamine
SMILESCNc1nc(NCc2ccccc2)nc2ccc(Br)cc12
InChIInChI=1S/C16H15BrN4/c1-18-15-13-9-12(17)7-8-14(13)20-16(21-15)19-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H2,18,19,20,21)
InChIKeySSTINSNFGQSLFO-UHFFFAOYSA-N
XLogP4.05
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-6-bromo-4-N-methylquinazoline-2,4-diamine?
The IUPAC name of 2-N-benzyl-6-bromo-4-N-methylquinazoline-2,4-diamine (CID 138683080) is 2-N-benzyl-6-bromo-4-N-methylquinazoline-2,4-diamine.
What is the SMILES notation for 2-N-benzyl-6-bromo-4-N-methylquinazoline-2,4-diamine?
The canonical SMILES for 2-N-benzyl-6-bromo-4-N-methylquinazoline-2,4-diamine is CNc1nc(NCc2ccccc2)nc2ccc(Br)cc12.
What is the InChIKey of 2-N-benzyl-6-bromo-4-N-methylquinazoline-2,4-diamine?
The InChIKey is SSTINSNFGQSLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4/c1-18-15-13-9-12(17)7-8-14(13)20-16(21-15)19-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H2,18,19,20,21).
What are the key properties of 2-N-benzyl-6-bromo-4-N-methylquinazoline-2,4-diamine?
2-N-benzyl-6-bromo-4-N-methylquinazoline-2,4-diamine has a molecular weight of 343.23 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-6-bromo-4-N-methylquinazoline-2,4-diamine is sourced from PubChem (CID 138683080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).