4-[(8-iodo-7-methylquinazolin-4-yl)amino]benzonitrile

C16H11IN4 — CID 125469438

IUPAC4-[(8-iodo-7-methylquinazolin-4-yl)amino]benzonitrile
SMILESCc1ccc2c(Nc3ccc(C#N)cc3)ncnc2c1I
InChIInChI=1S/C16H11IN4/c1-10-2-7-13-15(14(10)17)19-9-20-16(13)21-12-5-3-11(8-18)4-6-12/h2-7,9H,1H3,(H,19,20,21)
InChIKeyQLGVMITYKUPFRF-UHFFFAOYSA-N
MW386.20 g/mol
LogP4.16
Rot. Bonds2

About 4-[(8-iodo-7-methylquinazolin-4-yl)amino]benzonitrile

4-[(8-iodo-7-methylquinazolin-4-yl)amino]benzonitrile (PubChem CID 125469438) has the molecular formula C16H11IN4 and a molecular weight of 386.20 g/mol. Its IUPAC name is 4-[(8-iodo-7-methylquinazolin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(8-iodo-7-methylquinazolin-4-yl)amino]benzonitrile
PubChem CID125469438
Molecular FormulaC16H11IN4
Molecular Weight386.20 g/mol
Exact Mass386.00
IUPAC Name4-[(8-iodo-7-methylquinazolin-4-yl)amino]benzonitrile
SMILESCc1ccc2c(Nc3ccc(C#N)cc3)ncnc2c1I
InChIInChI=1S/C16H11IN4/c1-10-2-7-13-15(14(10)17)19-9-20-16(13)21-12-5-3-11(8-18)4-6-12/h2-7,9H,1H3,(H,19,20,21)
InChIKeyQLGVMITYKUPFRF-UHFFFAOYSA-N
XLogP4.16
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.20
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-ethyl-6-(propylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80738325
4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzonitrile
CID 110875226
4-[(3-bromo-4-methyl-2-pyridinyl)amino]benzonitrile
CID 106876502
3-[(7,8-dimethoxyquinazolin-4-yl)amino]benzonitrile
CID 110434481
4-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile
CID 80760375
ethane;N-phenylbenzo[h]quinazolin-4-amine
CID 91248372
6-[[4-(4-cyanoanilino)-1,3,5-triazin-2-yl]amino]-5,7-dimethylnaphthalene-2-carbonitrile
CID 91824285
4-(4-iodoanilino)benzonitrile
CID 28976683
4-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile
CID 80737935
4-(5-amino-2-methylanilino)benzonitrile
CID 62588662
4-(1,3,5-triazin-2-ylamino)benzonitrile
CID 156784005
4-(3-amino-4-methylanilino)benzonitrile
CID 62911619

Frequently Asked Questions

What is the IUPAC name of 4-[(8-iodo-7-methylquinazolin-4-yl)amino]benzonitrile?
The IUPAC name of 4-[(8-iodo-7-methylquinazolin-4-yl)amino]benzonitrile (CID 125469438) is 4-[(8-iodo-7-methylquinazolin-4-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(8-iodo-7-methylquinazolin-4-yl)amino]benzonitrile?
The canonical SMILES for 4-[(8-iodo-7-methylquinazolin-4-yl)amino]benzonitrile is Cc1ccc2c(Nc3ccc(C#N)cc3)ncnc2c1I.
What is the InChIKey of 4-[(8-iodo-7-methylquinazolin-4-yl)amino]benzonitrile?
The InChIKey is QLGVMITYKUPFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11IN4/c1-10-2-7-13-15(14(10)17)19-9-20-16(13)21-12-5-3-11(8-18)4-6-12/h2-7,9H,1H3,(H,19,20,21).
What are the key properties of 4-[(8-iodo-7-methylquinazolin-4-yl)amino]benzonitrile?
4-[(8-iodo-7-methylquinazolin-4-yl)amino]benzonitrile has a molecular weight of 386.20 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-iodo-7-methylquinazolin-4-yl)amino]benzonitrile is sourced from PubChem (CID 125469438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).