5-[(3,4-dimethoxyphenyl)methylamino]-2,7-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbaldehyde

C17H19N5O3 — CID 20649695

IUPAC5-[(3,4-dimethoxyphenyl)methylamino]-2,7-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbaldehyde
SMILESCOc1ccc(CNc2nc(C)c(C=O)c3nc(C)nn23)cc1OC
InChIInChI=1S/C17H19N5O3/c1-10-13(9-23)16-20-11(2)21-22(16)17(19-10)18-8-12-5-6-14(24-3)15(7-12)25-4/h5-7,9H,8H2,1-4H3,(H,18,19)
InChIKeyUVEDDBNHXMRSDT-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.18
Rot. Bonds6

About 5-[(3,4-dimethoxyphenyl)methylamino]-2,7-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbaldehyde

5-[(3,4-dimethoxyphenyl)methylamino]-2,7-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbaldehyde (PubChem CID 20649695) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)methylamino]-2,7-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbaldehyde.

Molecular Properties

Compound Name5-[(3,4-dimethoxyphenyl)methylamino]-2,7-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbaldehyde
PubChem CID20649695
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name5-[(3,4-dimethoxyphenyl)methylamino]-2,7-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbaldehyde
SMILESCOc1ccc(CNc2nc(C)c(C=O)c3nc(C)nn23)cc1OC
InChIInChI=1S/C17H19N5O3/c1-10-13(9-23)16-20-11(2)21-22(16)17(19-10)18-8-12-5-6-14(24-3)15(7-12)25-4/h5-7,9H,8H2,1-4H3,(H,18,19)
InChIKeyUVEDDBNHXMRSDT-UHFFFAOYSA-N
XLogP2.18
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopentyl-3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
CID 4973866
7-(difluoromethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4197086
1-isopropyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905343
Pyrazolo[1,5-a]-1,3,5-triazine, 12-42
CID 42618204
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 3797260
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 3842722
3-(3,4-Dimethoxyphenyl)-2,5-dimethyl-N-(2-morpholinoethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 4904109
10-(3,4-dimethoxyphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 10294046
7-(difluoromethyl)-N-(3,4-dimethoxybenzyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1093977
N-[(3,4-dimethoxyphenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 667174
2-(3,4-Dimethoxyphenyl)-6-ethyl-5-methyl-7-(4-methylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidine
CID 1441307
Ethyl 2-[3-(3,4-dimethoxyphenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
CID 2990245

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxyphenyl)methylamino]-2,7-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbaldehyde?
The IUPAC name of 5-[(3,4-dimethoxyphenyl)methylamino]-2,7-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbaldehyde (CID 20649695) is 5-[(3,4-dimethoxyphenyl)methylamino]-2,7-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbaldehyde.
What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)methylamino]-2,7-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbaldehyde?
The canonical SMILES for 5-[(3,4-dimethoxyphenyl)methylamino]-2,7-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbaldehyde is COc1ccc(CNc2nc(C)c(C=O)c3nc(C)nn23)cc1OC.
What is the InChIKey of 5-[(3,4-dimethoxyphenyl)methylamino]-2,7-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbaldehyde?
The InChIKey is UVEDDBNHXMRSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-10-13(9-23)16-20-11(2)21-22(16)17(19-10)18-8-12-5-6-14(24-3)15(7-12)25-4/h5-7,9H,8H2,1-4H3,(H,18,19).
What are the key properties of 5-[(3,4-dimethoxyphenyl)methylamino]-2,7-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbaldehyde?
5-[(3,4-dimethoxyphenyl)methylamino]-2,7-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbaldehyde has a molecular weight of 341.37 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethoxyphenyl)methylamino]-2,7-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carbaldehyde is sourced from PubChem (CID 20649695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).