N-[(3,4-dimethoxyphenyl)methyl]-7-phenoxy-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

C26H23N5O3 — CID 22002403

IUPACN-[(3,4-dimethoxyphenyl)methyl]-7-phenoxy-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
SMILESCOc1ccc(CNc2nc(Oc3ccccc3)cc3nc(-c4ccccc4)nn23)cc1OC
InChIInChI=1S/C26H23N5O3/c1-32-21-14-13-18(15-22(21)33-2)17-27-26-29-24(34-20-11-7-4-8-12-20)16-23-28-25(30-31(23)26)19-9-5-3-6-10-19/h3-16H,17H2,1-2H3,(H,27,29)
InChIKeyUEGYTLHVLBAYGQ-UHFFFAOYSA-N
MW453.50 g/mol
LogP5.21
Rot. Bonds8

About N-[(3,4-dimethoxyphenyl)methyl]-7-phenoxy-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

N-[(3,4-dimethoxyphenyl)methyl]-7-phenoxy-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (PubChem CID 22002403) has the molecular formula C26H23N5O3 and a molecular weight of 453.50 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-7-phenoxy-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-7-phenoxy-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
PubChem CID22002403
Molecular FormulaC26H23N5O3
Molecular Weight453.50 g/mol
Exact Mass453.18
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-7-phenoxy-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
SMILESCOc1ccc(CNc2nc(Oc3ccccc3)cc3nc(-c4ccccc4)nn23)cc1OC
InChIInChI=1S/C26H23N5O3/c1-32-21-14-13-18(15-22(21)33-2)17-27-26-29-24(34-20-11-7-4-8-12-20)16-23-28-25(30-31(23)26)19-9-5-3-6-10-19/h3-16H,17H2,1-2H3,(H,27,29)
InChIKeyUEGYTLHVLBAYGQ-UHFFFAOYSA-N
XLogP5.21
TPSA82.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.50
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-7-(4-nitrophenoxy)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 22002462
7-chloro-N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 15524323
8,9-dimethoxy-2-phenyl-N-(pyridin-3-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 20880427
1-tert-butyl-5-[(3,4-dimethoxyphenyl)methyl]-3-phenyl-1,2,4-triazole
CID 90129415
1-[5-[(3,4-dimethoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one
CID 6501128
6-N-butyl-4-N-[(3,4-dimethoxyphenyl)methyl]-2-phenylpyrimidine-4,6-diamine
CID 112879734
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
CID 1441069
4-[(3,4-dimethoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 4726013
N-[(3-methoxy-4-phenoxyphenyl)methyl]-1-phenylmethanamine
CID 57119398
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
CID 126119873
1-(3,4-dimethoxyphenyl)-N-[(E)-1-(4-phenoxyphenyl)ethylideneamino]methanamine
CID 133169350
N-[(3,4-dimethoxyphenyl)methyl]-1-ethylbenzimidazol-2-amine
CID 937788

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-7-phenoxy-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-7-phenoxy-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (CID 22002403) is N-[(3,4-dimethoxyphenyl)methyl]-7-phenoxy-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-7-phenoxy-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-7-phenoxy-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is COc1ccc(CNc2nc(Oc3ccccc3)cc3nc(-c4ccccc4)nn23)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-7-phenoxy-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The InChIKey is UEGYTLHVLBAYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3/c1-32-21-14-13-18(15-22(21)33-2)17-27-26-29-24(34-20-11-7-4-8-12-20)16-23-28-25(30-31(23)26)19-9-5-3-6-10-19/h3-16H,17H2,1-2H3,(H,27,29).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-7-phenoxy-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
N-[(3,4-dimethoxyphenyl)methyl]-7-phenoxy-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine has a molecular weight of 453.50 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-7-phenoxy-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is sourced from PubChem (CID 22002403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).