N-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-4-amine;6-fluoro-N-[2-(4-methylphenyl)ethyl]quinazolin-4-amine;methane

C34H32ClFN6O2 — CID 160516491

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-4-amine;6-fluoro-N-[2-(4-methylphenyl)ethyl]quinazolin-4-amine;methane
SMILESC.Cc1ccc(CCNc2ncnc3ccc(F)cc23)cc1.Clc1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1
InChIInChI=1S/C17H16FN3.C16H12ClN3O2.CH4/c1-12-2-4-13(5-3-12)8-9-19-17-15-10-14(18)6-7-16(15)20-11-21-17;17-11-2-3-13-12(6-11)16(20-8-19-13)18-7-10-1-4-14-15(5-10)22-9-21-14;/h2-7,10-11H,8-9H2,1H3,(H,19,20,21);1-6,8H,7,9H2,(H,18,19,20);1H4
InChIKeyQTSMTFKEAIQGQL-UHFFFAOYSA-N
MW611.12 g/mol
LogP7.99
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-4-amine;6-fluoro-N-[2-(4-methylphenyl)ethyl]quinazolin-4-amine;methane

N-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-4-amine;6-fluoro-N-[2-(4-methylphenyl)ethyl]quinazolin-4-amine;methane (PubChem CID 160516491) has the molecular formula C34H32ClFN6O2 and a molecular weight of 611.12 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-4-amine;6-fluoro-N-[2-(4-methylphenyl)ethyl]quinazolin-4-amine;methane.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-4-amine;6-fluoro-N-[2-(4-methylphenyl)ethyl]quinazolin-4-amine;methane
PubChem CID160516491
Molecular FormulaC34H32ClFN6O2
Molecular Weight611.12 g/mol
Exact Mass610.23
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-4-amine;6-fluoro-N-[2-(4-methylphenyl)ethyl]quinazolin-4-amine;methane
SMILESC.Cc1ccc(CCNc2ncnc3ccc(F)cc23)cc1.Clc1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1
InChIInChI=1S/C17H16FN3.C16H12ClN3O2.CH4/c1-12-2-4-13(5-3-12)8-9-19-17-15-10-14(18)6-7-16(15)20-11-21-17;17-11-2-3-13-12(6-11)16(20-8-19-13)18-7-10-1-4-14-15(5-10)22-9-21-14;/h2-7,10-11H,8-9H2,1H3,(H,19,20,21);1-6,8H,7,9H2,(H,18,19,20);1H4
InChIKeyQTSMTFKEAIQGQL-UHFFFAOYSA-N
XLogP7.99
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.12
LogP ≤ 57.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-fluoro-N-[2-[4-(4-fluorophenyl)phenyl]ethyl]quinazolin-4-amine
CID 171352860
N-(1,3-benzodioxol-5-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine
CID 10448853
4-N-(1,3-benzodioxol-5-ylmethyl)quinazoline-4,6-diamine
CID 89036055
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 22542600
N-[(3-chlorophenyl)methyl]-6-fluoroquinazolin-4-amine
CID 78901321
N-[3-(1,3-benzodioxol-5-yl)propyl]-6,7-difluoroquinazolin-4-amine
CID 70103205
6-fluoro-N-[2-(4-pyridin-4-ylphenyl)ethyl]quinazolin-4-amine
CID 171350371
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-fluoroquinazolin-4-amine
CID 78901330
6-chloro-N-[2-(4-ethoxyphenyl)ethyl]quinazolin-4-amine
CID 23631998
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-methylpyrimidin-4-amine;hydrochloride
CID 74220633
4-[2-[(6-fluoroquinazolin-4-yl)amino]ethyl]benzonitrile
CID 86305930
6-chloro-N-[2-(4-propan-2-yloxyphenyl)ethyl]quinazolin-4-amine
CID 23632000

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-4-amine;6-fluoro-N-[2-(4-methylphenyl)ethyl]quinazolin-4-amine;methane?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-4-amine;6-fluoro-N-[2-(4-methylphenyl)ethyl]quinazolin-4-amine;methane (CID 160516491) is N-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-4-amine;6-fluoro-N-[2-(4-methylphenyl)ethyl]quinazolin-4-amine;methane.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-4-amine;6-fluoro-N-[2-(4-methylphenyl)ethyl]quinazolin-4-amine;methane?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-4-amine;6-fluoro-N-[2-(4-methylphenyl)ethyl]quinazolin-4-amine;methane is C.Cc1ccc(CCNc2ncnc3ccc(F)cc23)cc1.Clc1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-4-amine;6-fluoro-N-[2-(4-methylphenyl)ethyl]quinazolin-4-amine;methane?
The InChIKey is QTSMTFKEAIQGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3.C16H12ClN3O2.CH4/c1-12-2-4-13(5-3-12)8-9-19-17-15-10-14(18)6-7-16(15)20-11-21-17;17-11-2-3-13-12(6-11)16(20-8-19-13)18-7-10-1-4-14-15(5-10)22-9-21-14;/h2-7,10-11H,8-9H2,1H3,(H,19,20,21);1-6,8H,7,9H2,(H,18,19,20);1H4.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-4-amine;6-fluoro-N-[2-(4-methylphenyl)ethyl]quinazolin-4-amine;methane?
N-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-4-amine;6-fluoro-N-[2-(4-methylphenyl)ethyl]quinazolin-4-amine;methane has a molecular weight of 611.12 g/mol, XLogP of 7.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-4-amine;6-fluoro-N-[2-(4-methylphenyl)ethyl]quinazolin-4-amine;methane is sourced from PubChem (CID 160516491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).