N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C21H19N5O4 — CID 46097535

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCOc1ccc(-c2cnc3ncnn3c2NCc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C21H19N5O4/c1-27-16-6-4-14(8-18(16)28-2)15-10-23-21-24-11-25-26(21)20(15)22-9-13-3-5-17-19(7-13)30-12-29-17/h3-8,10-11,22H,9,12H2,1-2H3
InChIKeyIBHSWXDSBVMIKW-UHFFFAOYSA-N
MW405.41 g/mol
LogP3.15
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 46097535) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID46097535
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCOc1ccc(-c2cnc3ncnn3c2NCc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C21H19N5O4/c1-27-16-6-4-14(8-18(16)28-2)15-10-23-21-24-11-25-26(21)20(15)22-9-13-3-5-17-19(7-13)30-12-29-17/h3-8,10-11,22H,9,12H2,1-2H3
InChIKeyIBHSWXDSBVMIKW-UHFFFAOYSA-N
XLogP3.15
TPSA92.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[[4-(difluoromethoxy)phenyl]methyl]-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 46098546
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860350
1-(1,3-benzodioxol-5-yl)-N-[[5-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine
CID 53271868
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine
CID 10432894
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-1,2-oxazole-5-carboxamide
CID 22548193
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)pyrimidin-2-amine
CID 66501874
2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-methoxyphenoxy]acetamide;hydrochloride
CID 2997355
2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dimethoxyphenyl)ethanone
CID 110824956
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-5-methylaniline
CID 2853674
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515
1-(1,3-benzodioxol-5-yl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]methanamine;hydrochloride
CID 6457612
N-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetramethoxyquinazolin-2-amine
CID 21184047

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 46097535) is N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is COc1ccc(-c2cnc3ncnn3c2NCc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is IBHSWXDSBVMIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4/c1-27-16-6-4-14(8-18(16)28-2)15-10-23-21-24-11-25-26(21)20(15)22-9-13-3-5-17-19(7-13)30-12-29-17/h3-8,10-11,22H,9,12H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 405.41 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 46097535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).