2-(N-methylanilino)-5,6,7,8-tetrahydroquinazoline-4-carbonitrile

C16H16N4 — CID 39363861

IUPAC2-(N-methylanilino)-5,6,7,8-tetrahydroquinazoline-4-carbonitrile
SMILESCN(c1ccccc1)c1nc(C#N)c2c(n1)CCCC2
InChIInChI=1S/C16H16N4/c1-20(12-7-3-2-4-8-12)16-18-14-10-6-5-9-13(14)15(11-17)19-16/h2-4,7-8H,5-6,9-10H2,1H3
InChIKeyBBMLBEWUYXHLCA-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.99
Rot. Bonds2

About 2-(N-methylanilino)-5,6,7,8-tetrahydroquinazoline-4-carbonitrile

2-(N-methylanilino)-5,6,7,8-tetrahydroquinazoline-4-carbonitrile (PubChem CID 39363861) has the molecular formula C16H16N4 and a molecular weight of 264.33 g/mol. Its IUPAC name is 2-(N-methylanilino)-5,6,7,8-tetrahydroquinazoline-4-carbonitrile.

Molecular Properties

Compound Name2-(N-methylanilino)-5,6,7,8-tetrahydroquinazoline-4-carbonitrile
PubChem CID39363861
Molecular FormulaC16H16N4
Molecular Weight264.33 g/mol
Exact Mass264.14
IUPAC Name2-(N-methylanilino)-5,6,7,8-tetrahydroquinazoline-4-carbonitrile
SMILESCN(c1ccccc1)c1nc(C#N)c2c(n1)CCCC2
InChIInChI=1S/C16H16N4/c1-20(12-7-3-2-4-8-12)16-18-14-10-6-5-9-13(14)15(11-17)19-16/h2-4,7-8H,5-6,9-10H2,1H3
InChIKeyBBMLBEWUYXHLCA-UHFFFAOYSA-N
XLogP2.99
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(N-methylanilino)-5,6,7,8-tetrahydroquinazoline-4-carbonitrile?
The IUPAC name of 2-(N-methylanilino)-5,6,7,8-tetrahydroquinazoline-4-carbonitrile (CID 39363861) is 2-(N-methylanilino)-5,6,7,8-tetrahydroquinazoline-4-carbonitrile.
What is the SMILES notation for 2-(N-methylanilino)-5,6,7,8-tetrahydroquinazoline-4-carbonitrile?
The canonical SMILES for 2-(N-methylanilino)-5,6,7,8-tetrahydroquinazoline-4-carbonitrile is CN(c1ccccc1)c1nc(C#N)c2c(n1)CCCC2.
What is the InChIKey of 2-(N-methylanilino)-5,6,7,8-tetrahydroquinazoline-4-carbonitrile?
The InChIKey is BBMLBEWUYXHLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4/c1-20(12-7-3-2-4-8-12)16-18-14-10-6-5-9-13(14)15(11-17)19-16/h2-4,7-8H,5-6,9-10H2,1H3.
What are the key properties of 2-(N-methylanilino)-5,6,7,8-tetrahydroquinazoline-4-carbonitrile?
2-(N-methylanilino)-5,6,7,8-tetrahydroquinazoline-4-carbonitrile has a molecular weight of 264.33 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methylanilino)-5,6,7,8-tetrahydroquinazoline-4-carbonitrile is sourced from PubChem (CID 39363861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).