6-bromo-N-[(1-ethylpiperidin-4-yl)methyl]quinazolin-2-amine

C16H21BrN4 — CID 58829493

IUPAC6-bromo-N-[(1-ethylpiperidin-4-yl)methyl]quinazolin-2-amine
SMILESCCN1CCC(CNc2ncc3cc(Br)ccc3n2)CC1
InChIInChI=1S/C16H21BrN4/c1-2-21-7-5-12(6-8-21)10-18-16-19-11-13-9-14(17)3-4-15(13)20-16/h3-4,9,11-12H,2,5-8,10H2,1H3,(H,18,19,20)
InChIKeyBKWPCJZOHJWEKZ-UHFFFAOYSA-N
MW349.28 g/mol
LogP3.54
Rot. Bonds4

About 6-bromo-N-[(1-ethylpiperidin-4-yl)methyl]quinazolin-2-amine

6-bromo-N-[(1-ethylpiperidin-4-yl)methyl]quinazolin-2-amine (PubChem CID 58829493) has the molecular formula C16H21BrN4 and a molecular weight of 349.28 g/mol. Its IUPAC name is 6-bromo-N-[(1-ethylpiperidin-4-yl)methyl]quinazolin-2-amine.

Molecular Properties

Compound Name6-bromo-N-[(1-ethylpiperidin-4-yl)methyl]quinazolin-2-amine
PubChem CID58829493
Molecular FormulaC16H21BrN4
Molecular Weight349.28 g/mol
Exact Mass348.09
IUPAC Name6-bromo-N-[(1-ethylpiperidin-4-yl)methyl]quinazolin-2-amine
SMILESCCN1CCC(CNc2ncc3cc(Br)ccc3n2)CC1
InChIInChI=1S/C16H21BrN4/c1-2-21-7-5-12(6-8-21)10-18-16-19-11-13-9-14(17)3-4-15(13)20-16/h3-4,9,11-12H,2,5-8,10H2,1H3,(H,18,19,20)
InChIKeyBKWPCJZOHJWEKZ-UHFFFAOYSA-N
XLogP3.54
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(1-ethylpiperidin-4-yl)methyl]quinazolin-2-amine?
The IUPAC name of 6-bromo-N-[(1-ethylpiperidin-4-yl)methyl]quinazolin-2-amine (CID 58829493) is 6-bromo-N-[(1-ethylpiperidin-4-yl)methyl]quinazolin-2-amine.
What is the SMILES notation for 6-bromo-N-[(1-ethylpiperidin-4-yl)methyl]quinazolin-2-amine?
The canonical SMILES for 6-bromo-N-[(1-ethylpiperidin-4-yl)methyl]quinazolin-2-amine is CCN1CCC(CNc2ncc3cc(Br)ccc3n2)CC1.
What is the InChIKey of 6-bromo-N-[(1-ethylpiperidin-4-yl)methyl]quinazolin-2-amine?
The InChIKey is BKWPCJZOHJWEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4/c1-2-21-7-5-12(6-8-21)10-18-16-19-11-13-9-14(17)3-4-15(13)20-16/h3-4,9,11-12H,2,5-8,10H2,1H3,(H,18,19,20).
What are the key properties of 6-bromo-N-[(1-ethylpiperidin-4-yl)methyl]quinazolin-2-amine?
6-bromo-N-[(1-ethylpiperidin-4-yl)methyl]quinazolin-2-amine has a molecular weight of 349.28 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(1-ethylpiperidin-4-yl)methyl]quinazolin-2-amine is sourced from PubChem (CID 58829493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).