6-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]quinazolin-4-amine

C23H19N3O2 — CID 3234028

IUPAC6-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]quinazolin-4-amine
SMILESCc1cccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIInChI=1S/C23H19N3O2/c1-15-3-2-4-16(9-15)12-24-23-19-10-17(5-7-20(19)25-13-26-23)18-6-8-21-22(11-18)28-14-27-21/h2-11,13H,12,14H2,1H3,(H,24,25,26)
InChIKeyKUOAPNBMHMTFAQ-UHFFFAOYSA-N
MW369.42 g/mol
LogP4.95
Rot. Bonds4

About 6-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]quinazolin-4-amine

6-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]quinazolin-4-amine (PubChem CID 3234028) has the molecular formula C23H19N3O2 and a molecular weight of 369.42 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]quinazolin-4-amine
PubChem CID3234028
Molecular FormulaC23H19N3O2
Molecular Weight369.42 g/mol
Exact Mass369.15
IUPAC Name6-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]quinazolin-4-amine
SMILESCc1cccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1
InChIInChI=1S/C23H19N3O2/c1-15-3-2-4-16(9-15)12-24-23-19-10-17(5-7-20(19)25-13-26-23)18-6-8-21-22(11-18)28-14-27-21/h2-11,13H,12,14H2,1H3,(H,24,25,26)
InChIKeyKUOAPNBMHMTFAQ-UHFFFAOYSA-N
XLogP4.95
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6,7-dimethoxy-~{N}-[(1~{R})-1-phenylethyl]quinazolin-4-amine
CID 6926621
N4-(1,3-Benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)-2,4-pyrimidinediamine
CID 11210285
7-(3,4-Dimethoxyphenyl)-6-Methylquinazoline-2,4-Diamine
CID 53346506
N-benzyl-6,7-dimethoxyquinazolin-4-amine
CID 1474877
N-(1,3-benzodioxol-5-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 5330192
N-(1,3-benzodioxol-5-ylmethyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide
CID 9890746
6-(2-Methoxyphenyl)-4-quinazolinamine
CID 90054621
6-(3-Methoxyphenyl)quinazolin-4-amine
CID 90054634
Benzo[1,3]dioxol-5-ylmethyl-quinazolin-4-yl-amine
CID 10356247
6-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 3232621
6-(benzo[d][1,3]dioxol-5-yl)-N-((2-methylthiazol-4-yl)methyl)quinazolin-4-amine
CID 44223952
6-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methyl-4-thiazolyl)methyl]-4-quinazolinamine
CID 44223970

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]quinazolin-4-amine?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]quinazolin-4-amine (CID 3234028) is 6-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]quinazolin-4-amine.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]quinazolin-4-amine?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]quinazolin-4-amine is Cc1cccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]quinazolin-4-amine?
The InChIKey is KUOAPNBMHMTFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2/c1-15-3-2-4-16(9-15)12-24-23-19-10-17(5-7-20(19)25-13-26-23)18-6-8-21-22(11-18)28-14-27-21/h2-11,13H,12,14H2,1H3,(H,24,25,26).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]quinazolin-4-amine?
6-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]quinazolin-4-amine has a molecular weight of 369.42 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-N-[(3-methylphenyl)methyl]quinazolin-4-amine is sourced from PubChem (CID 3234028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).