1-N-(6,7-difluoroquinazolin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine

C16H20F2N4 — CID 121255054

IUPAC1-N-(6,7-difluoroquinazolin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCN(C)C1CCC(Nc2ncnc3cc(F)c(F)cc23)CC1
InChIInChI=1S/C16H20F2N4/c1-22(2)11-5-3-10(4-6-11)21-16-12-7-13(17)14(18)8-15(12)19-9-20-16/h7-11H,3-6H2,1-2H3,(H,19,20,21)
InChIKeyMOLGGOJZVAIFAL-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.19
Rot. Bonds3

About 1-N-(6,7-difluoroquinazolin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine

1-N-(6,7-difluoroquinazolin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine (PubChem CID 121255054) has the molecular formula C16H20F2N4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 1-N-(6,7-difluoroquinazolin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-(6,7-difluoroquinazolin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine
PubChem CID121255054
Molecular FormulaC16H20F2N4
Molecular Weight306.36 g/mol
Exact Mass306.17
IUPAC Name1-N-(6,7-difluoroquinazolin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCN(C)C1CCC(Nc2ncnc3cc(F)c(F)cc23)CC1
InChIInChI=1S/C16H20F2N4/c1-22(2)11-5-3-10(4-6-11)21-16-12-7-13(17)14(18)8-15(12)19-9-20-16/h7-11H,3-6H2,1-2H3,(H,19,20,21)
InChIKeyMOLGGOJZVAIFAL-UHFFFAOYSA-N
XLogP3.19
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N-(6,7-difluoroquinazolin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The IUPAC name of 1-N-(6,7-difluoroquinazolin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine (CID 121255054) is 1-N-(6,7-difluoroquinazolin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-(6,7-difluoroquinazolin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The canonical SMILES for 1-N-(6,7-difluoroquinazolin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine is CN(C)C1CCC(Nc2ncnc3cc(F)c(F)cc23)CC1.
What is the InChIKey of 1-N-(6,7-difluoroquinazolin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The InChIKey is MOLGGOJZVAIFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N4/c1-22(2)11-5-3-10(4-6-11)21-16-12-7-13(17)14(18)8-15(12)19-9-20-16/h7-11H,3-6H2,1-2H3,(H,19,20,21).
What are the key properties of 1-N-(6,7-difluoroquinazolin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine?
1-N-(6,7-difluoroquinazolin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine has a molecular weight of 306.36 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(6,7-difluoroquinazolin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine is sourced from PubChem (CID 121255054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).