7-(6-bicyclo[3.1.0]hexanylmethoxy)-4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine

C21H20ClFN4O — CID 66634926

IUPAC7-(6-bicyclo[3.1.0]hexanylmethoxy)-4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine
SMILESNc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1C2CCCC21
InChIInChI=1S/C21H20ClFN4O/c22-16-6-11(4-5-17(16)23)27-21-14-7-18(24)20(8-19(14)25-10-26-21)28-9-15-12-2-1-3-13(12)15/h4-8,10,12-13,15H,1-3,9,24H2,(H,25,26,27)
InChIKeyVDHWNKYHODPPFW-UHFFFAOYSA-N
MW398.87 g/mol
LogP5.17
Rot. Bonds5

About 7-(6-bicyclo[3.1.0]hexanylmethoxy)-4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine

7-(6-bicyclo[3.1.0]hexanylmethoxy)-4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine (PubChem CID 66634926) has the molecular formula C21H20ClFN4O and a molecular weight of 398.87 g/mol. Its IUPAC name is 7-(6-bicyclo[3.1.0]hexanylmethoxy)-4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine.

Molecular Properties

Compound Name7-(6-bicyclo[3.1.0]hexanylmethoxy)-4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine
PubChem CID66634926
Molecular FormulaC21H20ClFN4O
Molecular Weight398.87 g/mol
Exact Mass398.13
IUPAC Name7-(6-bicyclo[3.1.0]hexanylmethoxy)-4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine
SMILESNc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1C2CCCC21
InChIInChI=1S/C21H20ClFN4O/c22-16-6-11(4-5-17(16)23)27-21-14-7-18(24)20(8-19(14)25-10-26-21)28-9-15-12-2-1-3-13(12)15/h4-8,10,12-13,15H,1-3,9,24H2,(H,25,26,27)
InChIKeyVDHWNKYHODPPFW-UHFFFAOYSA-N
XLogP5.17
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.87
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-(6-bicyclo[3.1.0]hexanylmethoxy)-4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine with MolForge

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Related Compounds

4-N-(3-chloro-4-fluorophenyl)-7-[[(2S)-oxolan-2-yl]methoxy]quinazoline-4,6-diamine
CID 66936744
4-N-(3-chloro-4-fluorophenyl)-7-(2-fluoroethoxy)quinazoline-4,6-diamine
CID 87059147
4-N-(3-chloro-4-fluorophenyl)-7-[2-[(5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]quinazoline-4,6-diamine
CID 126689897
4-N-(3-chloro-4-fluorophenyl)-7-(3-methoxypropoxy)quinazoline-4,6-diamine
CID 118900258
4-N-(3-chloro-4-fluorophenyl)-7-(trifluoromethoxy)quinazoline-4,6-diamine
CID 66584139
3-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropylcarbamic acid
CID 170429206
N-(3-chloro-4-fluorophenyl)-6-nitro-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-4-amine
CID 90323893
4-N-(3-chloro-4-fluorophenyl)-7-(3-morpholin-4-ylpropoxy)quinazoline-4,6-diamine
CID 10137640
N-(3-chloro-4-fluorophenyl)-7-(cyclopentylmethoxy)-6-(pyrrolidin-2-ylmethoxy)quinazolin-4-amine
CID 68968717
6-(2-bromoethoxy)-N-(3-chloro-4-fluorophenyl)-7-(oxolan-2-ylmethoxy)quinazolin-4-amine
CID 18762794
N-(3-chloro-4-fluorophenyl)-7-[(2-methylcyclopentyl)methoxy]-6-nitroquinazolin-4-amine
CID 126690002
N-(3-chloro-4-fluorophenyl)-7-[(6-methyl-6-azaspiro[2.5]octan-2-yl)methoxy]-6-nitroquinazolin-4-amine;4-N-(3-chloro-4-fluorophenyl)-7-[(6-methyl-6-azaspiro[2.5]octan-2-yl)methoxy]quinazoline-4,6-diamine;iron
CID 161304002

Frequently Asked Questions

What is the IUPAC name of 7-(6-bicyclo[3.1.0]hexanylmethoxy)-4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine?
The IUPAC name of 7-(6-bicyclo[3.1.0]hexanylmethoxy)-4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine (CID 66634926) is 7-(6-bicyclo[3.1.0]hexanylmethoxy)-4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine.
What is the SMILES notation for 7-(6-bicyclo[3.1.0]hexanylmethoxy)-4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine?
The canonical SMILES for 7-(6-bicyclo[3.1.0]hexanylmethoxy)-4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine is Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1C2CCCC21.
What is the InChIKey of 7-(6-bicyclo[3.1.0]hexanylmethoxy)-4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine?
The InChIKey is VDHWNKYHODPPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O/c22-16-6-11(4-5-17(16)23)27-21-14-7-18(24)20(8-19(14)25-10-26-21)28-9-15-12-2-1-3-13(12)15/h4-8,10,12-13,15H,1-3,9,24H2,(H,25,26,27).
What are the key properties of 7-(6-bicyclo[3.1.0]hexanylmethoxy)-4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine?
7-(6-bicyclo[3.1.0]hexanylmethoxy)-4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine has a molecular weight of 398.87 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-bicyclo[3.1.0]hexanylmethoxy)-4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine is sourced from PubChem (CID 66634926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).