4-[5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline

C20H21N5O — CID 662115

IUPAC4-[5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline
SMILESCOc1cccc(C2=CC(c3ccc(N(C)C)cc3)n3ncnc3N2)c1
InChIInChI=1S/C20H21N5O/c1-24(2)16-9-7-14(8-10-16)19-12-18(23-20-21-13-22-25(19)20)15-5-4-6-17(11-15)26-3/h4-13,19H,1-3H3,(H,21,22,23)
InChIKeyZMBCOPYNZMWKKD-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.41
Rot. Bonds4

About 4-[5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline

4-[5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline (PubChem CID 662115) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is 4-[5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline
PubChem CID662115
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name4-[5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline
SMILESCOc1cccc(C2=CC(c3ccc(N(C)C)cc3)n3ncnc3N2)c1
InChIInChI=1S/C20H21N5O/c1-24(2)16-9-7-14(8-10-16)19-12-18(23-20-21-13-22-25(19)20)15-5-4-6-17(11-15)26-3/h4-13,19H,1-3H3,(H,21,22,23)
InChIKeyZMBCOPYNZMWKKD-UHFFFAOYSA-N
XLogP3.41
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline (CID 662115) is 4-[5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline is COc1cccc(C2=CC(c3ccc(N(C)C)cc3)n3ncnc3N2)c1.
What is the InChIKey of 4-[5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline?
The InChIKey is ZMBCOPYNZMWKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O/c1-24(2)16-9-7-14(8-10-16)19-12-18(23-20-21-13-22-25(19)20)15-5-4-6-17(11-15)26-3/h4-13,19H,1-3H3,(H,21,22,23).
What are the key properties of 4-[5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline?
4-[5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline has a molecular weight of 347.42 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline is sourced from PubChem (CID 662115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).