N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-methylquinazolin-4-amine

C16H21N5 — CID 102553522

IUPACN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-methylquinazolin-4-amine
SMILESCc1ccc2ncnc(NCC3CN4CCN3CC4)c2c1
InChIInChI=1S/C16H21N5/c1-12-2-3-15-14(8-12)16(19-11-18-15)17-9-13-10-20-4-6-21(13)7-5-20/h2-3,8,11,13H,4-7,9-10H2,1H3,(H,17,18,19)
InChIKeyCAECONVHKBVUIJ-UHFFFAOYSA-N
MW283.38 g/mol
LogP1.35
Rot. Bonds3

About N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-methylquinazolin-4-amine

N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-methylquinazolin-4-amine (PubChem CID 102553522) has the molecular formula C16H21N5 and a molecular weight of 283.38 g/mol. Its IUPAC name is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-methylquinazolin-4-amine.

Molecular Properties

Compound NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-methylquinazolin-4-amine
PubChem CID102553522
Molecular FormulaC16H21N5
Molecular Weight283.38 g/mol
Exact Mass283.18
IUPAC NameN-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-methylquinazolin-4-amine
SMILESCc1ccc2ncnc(NCC3CN4CCN3CC4)c2c1
InChIInChI=1S/C16H21N5/c1-12-2-3-15-14(8-12)16(19-11-18-15)17-9-13-10-20-4-6-21(13)7-5-20/h2-3,8,11,13H,4-7,9-10H2,1H3,(H,17,18,19)
InChIKeyCAECONVHKBVUIJ-UHFFFAOYSA-N
XLogP1.35
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-methylquinazolin-4-amine?
The IUPAC name of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-methylquinazolin-4-amine (CID 102553522) is N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-methylquinazolin-4-amine.
What is the SMILES notation for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-methylquinazolin-4-amine?
The canonical SMILES for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-methylquinazolin-4-amine is Cc1ccc2ncnc(NCC3CN4CCN3CC4)c2c1.
What is the InChIKey of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-methylquinazolin-4-amine?
The InChIKey is CAECONVHKBVUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5/c1-12-2-3-15-14(8-12)16(19-11-18-15)17-9-13-10-20-4-6-21(13)7-5-20/h2-3,8,11,13H,4-7,9-10H2,1H3,(H,17,18,19).
What are the key properties of N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-methylquinazolin-4-amine?
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-methylquinazolin-4-amine has a molecular weight of 283.38 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-methylquinazolin-4-amine is sourced from PubChem (CID 102553522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).