3-[4-[(2-deuterioquinazolin-4-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile

C19H16N4 — CID 175791325

IUPAC3-[4-[(2-deuterioquinazolin-4-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile
SMILES[2H]c1nc(Nc2c(C)cc(C=CC#N)cc2C)c2ccccc2n1
InChIInChI=1S/C19H16N4/c1-13-10-15(6-5-9-20)11-14(2)18(13)23-19-16-7-3-4-8-17(16)21-12-22-19/h3-8,10-12H,1-2H3,(H,21,22,23)/i12D
InChIKeyYDFODAZMVKOFQL-UQBWLURTSA-N
MW301.37 g/mol
LogP4.53
Rot. Bonds3

About 3-[4-[(2-deuterioquinazolin-4-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile

3-[4-[(2-deuterioquinazolin-4-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile (PubChem CID 175791325) has the molecular formula C19H16N4 and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-[4-[(2-deuterioquinazolin-4-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-[(2-deuterioquinazolin-4-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile
PubChem CID175791325
Molecular FormulaC19H16N4
Molecular Weight301.37 g/mol
Exact Mass301.14
IUPAC Name3-[4-[(2-deuterioquinazolin-4-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile
SMILES[2H]c1nc(Nc2c(C)cc(C=CC#N)cc2C)c2ccccc2n1
InChIInChI=1S/C19H16N4/c1-13-10-15(6-5-9-20)11-14(2)18(13)23-19-16-7-3-4-8-17(16)21-12-22-19/h3-8,10-12H,1-2H3,(H,21,22,23)/i12D
InChIKeyYDFODAZMVKOFQL-UQBWLURTSA-N
XLogP4.53
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-deuterioquinazolin-4-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile?
The IUPAC name of 3-[4-[(2-deuterioquinazolin-4-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile (CID 175791325) is 3-[4-[(2-deuterioquinazolin-4-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile.
What is the SMILES notation for 3-[4-[(2-deuterioquinazolin-4-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile?
The canonical SMILES for 3-[4-[(2-deuterioquinazolin-4-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile is [2H]c1nc(Nc2c(C)cc(C=CC#N)cc2C)c2ccccc2n1.
What is the InChIKey of 3-[4-[(2-deuterioquinazolin-4-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile?
The InChIKey is YDFODAZMVKOFQL-UQBWLURTSA-N. The full InChI is InChI=1S/C19H16N4/c1-13-10-15(6-5-9-20)11-14(2)18(13)23-19-16-7-3-4-8-17(16)21-12-22-19/h3-8,10-12H,1-2H3,(H,21,22,23)/i12D.
What are the key properties of 3-[4-[(2-deuterioquinazolin-4-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile?
3-[4-[(2-deuterioquinazolin-4-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile has a molecular weight of 301.37 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-deuterioquinazolin-4-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile is sourced from PubChem (CID 175791325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).