3-[4-[(2-deuterio-6-methoxyquinazolin-4-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile

C20H18N4O — CID 175791339

IUPAC3-[4-[(2-deuterio-6-methoxyquinazolin-4-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile
SMILES[2H]c1nc(Nc2c(C)cc(C=CC#N)cc2C)c2cc(OC)ccc2n1
InChIInChI=1S/C20H18N4O/c1-13-9-15(5-4-8-21)10-14(2)19(13)24-20-17-11-16(25-3)6-7-18(17)22-12-23-20/h4-7,9-12H,1-3H3,(H,22,23,24)/i12D
InChIKeyRFPHRLXMTFCLST-UQBWLURTSA-N
MW331.40 g/mol
LogP4.54
Rot. Bonds4

About 3-[4-[(2-deuterio-6-methoxyquinazolin-4-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile

3-[4-[(2-deuterio-6-methoxyquinazolin-4-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile (PubChem CID 175791339) has the molecular formula C20H18N4O and a molecular weight of 331.40 g/mol. Its IUPAC name is 3-[4-[(2-deuterio-6-methoxyquinazolin-4-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-[(2-deuterio-6-methoxyquinazolin-4-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile
PubChem CID175791339
Molecular FormulaC20H18N4O
Molecular Weight331.40 g/mol
Exact Mass331.15
IUPAC Name3-[4-[(2-deuterio-6-methoxyquinazolin-4-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile
SMILES[2H]c1nc(Nc2c(C)cc(C=CC#N)cc2C)c2cc(OC)ccc2n1
InChIInChI=1S/C20H18N4O/c1-13-9-15(5-4-8-21)10-14(2)19(13)24-20-17-11-16(25-3)6-7-18(17)22-12-23-20/h4-7,9-12H,1-3H3,(H,22,23,24)/i12D
InChIKeyRFPHRLXMTFCLST-UQBWLURTSA-N
XLogP4.54
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-deuterio-6-methoxyquinazolin-4-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile?
The IUPAC name of 3-[4-[(2-deuterio-6-methoxyquinazolin-4-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile (CID 175791339) is 3-[4-[(2-deuterio-6-methoxyquinazolin-4-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile.
What is the SMILES notation for 3-[4-[(2-deuterio-6-methoxyquinazolin-4-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile?
The canonical SMILES for 3-[4-[(2-deuterio-6-methoxyquinazolin-4-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile is [2H]c1nc(Nc2c(C)cc(C=CC#N)cc2C)c2cc(OC)ccc2n1.
What is the InChIKey of 3-[4-[(2-deuterio-6-methoxyquinazolin-4-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile?
The InChIKey is RFPHRLXMTFCLST-UQBWLURTSA-N. The full InChI is InChI=1S/C20H18N4O/c1-13-9-15(5-4-8-21)10-14(2)19(13)24-20-17-11-16(25-3)6-7-18(17)22-12-23-20/h4-7,9-12H,1-3H3,(H,22,23,24)/i12D.
What are the key properties of 3-[4-[(2-deuterio-6-methoxyquinazolin-4-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile?
3-[4-[(2-deuterio-6-methoxyquinazolin-4-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile has a molecular weight of 331.40 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-deuterio-6-methoxyquinazolin-4-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile is sourced from PubChem (CID 175791339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).