2-[4-[(6-aminoquinazolin-4-yl)amino]phenyl]acetonitrile

C16H13N5 — CID 64589511

IUPAC2-[4-[(6-aminoquinazolin-4-yl)amino]phenyl]acetonitrile
SMILESN#CCc1ccc(Nc2ncnc3ccc(N)cc23)cc1
InChIInChI=1S/C16H13N5/c17-8-7-11-1-4-13(5-2-11)21-16-14-9-12(18)3-6-15(14)19-10-20-16/h1-6,9-10H,7,18H2,(H,19,20,21)
InChIKeyKTWPNASMCRDBGA-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.02
Rot. Bonds3

About 2-[4-[(6-aminoquinazolin-4-yl)amino]phenyl]acetonitrile

2-[4-[(6-aminoquinazolin-4-yl)amino]phenyl]acetonitrile (PubChem CID 64589511) has the molecular formula C16H13N5 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-[4-[(6-aminoquinazolin-4-yl)amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(6-aminoquinazolin-4-yl)amino]phenyl]acetonitrile
PubChem CID64589511
Molecular FormulaC16H13N5
Molecular Weight275.31 g/mol
Exact Mass275.12
IUPAC Name2-[4-[(6-aminoquinazolin-4-yl)amino]phenyl]acetonitrile
SMILESN#CCc1ccc(Nc2ncnc3ccc(N)cc23)cc1
InChIInChI=1S/C16H13N5/c17-8-7-11-1-4-13(5-2-11)21-16-14-9-12(18)3-6-15(14)19-10-20-16/h1-6,9-10H,7,18H2,(H,19,20,21)
InChIKeyKTWPNASMCRDBGA-UHFFFAOYSA-N
XLogP3.02
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-(4-propylphenyl)quinazoline-4,6-diamine
CID 64589074
4-N-(4-iodophenyl)quinazoline-4,6-diamine
CID 64588865
4-N-(4-fluorophenyl)quinazoline-4,6-diamine
CID 64590257
2-[4-(4-aminoanilino)phenyl]acetonitrile
CID 62302194
4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine;hydrochloride
CID 21217673
2-[4-(5-amino-2-methylanilino)phenyl]acetonitrile
CID 62589616
N-[4-[(6-aminoquinazolin-4-yl)amino]phenyl]-2-(diethylamino)acetamide
CID 141333726
4-N-(3-fluoro-5-methylphenyl)quinazoline-4,6-diamine
CID 79048465
ethane;4-N-methylquinazoline-4,6-diamine
CID 91218753
2-[4-[4-(cyanomethyl)anilino]phenyl]acetonitrile
CID 170886404
4-N-[3-chloro-4-(pyridin-4-ylmethoxy)phenyl]quinazoline-4,6-diamine
CID 69221072
3-amino-2-[4-(cyanomethyl)anilino]pyridine-4-carbonitrile
CID 82817545

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-aminoquinazolin-4-yl)amino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[(6-aminoquinazolin-4-yl)amino]phenyl]acetonitrile (CID 64589511) is 2-[4-[(6-aminoquinazolin-4-yl)amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[(6-aminoquinazolin-4-yl)amino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[(6-aminoquinazolin-4-yl)amino]phenyl]acetonitrile is N#CCc1ccc(Nc2ncnc3ccc(N)cc23)cc1.
What is the InChIKey of 2-[4-[(6-aminoquinazolin-4-yl)amino]phenyl]acetonitrile?
The InChIKey is KTWPNASMCRDBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5/c17-8-7-11-1-4-13(5-2-11)21-16-14-9-12(18)3-6-15(14)19-10-20-16/h1-6,9-10H,7,18H2,(H,19,20,21).
What are the key properties of 2-[4-[(6-aminoquinazolin-4-yl)amino]phenyl]acetonitrile?
2-[4-[(6-aminoquinazolin-4-yl)amino]phenyl]acetonitrile has a molecular weight of 275.31 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-aminoquinazolin-4-yl)amino]phenyl]acetonitrile is sourced from PubChem (CID 64589511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).