5-[(3,4-dimethoxyphenyl)methyl]-1-[6-[(2-phenylcyclopropyl)methoxy]pyrimidin-4-yl]-1,2,4-triazol-3-amine

C25H26N6O3 — CID 56963144

IUPAC5-[(3,4-dimethoxyphenyl)methyl]-1-[6-[(2-phenylcyclopropyl)methoxy]pyrimidin-4-yl]-1,2,4-triazol-3-amine
SMILESCOc1ccc(Cc2nc(N)nn2-c2cc(OCC3CC3c3ccccc3)ncn2)cc1OC
InChIInChI=1S/C25H26N6O3/c1-32-20-9-8-16(10-21(20)33-2)11-23-29-25(26)30-31(23)22-13-24(28-15-27-22)34-14-18-12-19(18)17-6-4-3-5-7-17/h3-10,13,15,18-19H,11-12,14H2,1-2H3,(H2,26,30)
InChIKeyWMESULRKOVTMSZ-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.43
Rot. Bonds9

About 5-[(3,4-dimethoxyphenyl)methyl]-1-[6-[(2-phenylcyclopropyl)methoxy]pyrimidin-4-yl]-1,2,4-triazol-3-amine

5-[(3,4-dimethoxyphenyl)methyl]-1-[6-[(2-phenylcyclopropyl)methoxy]pyrimidin-4-yl]-1,2,4-triazol-3-amine (PubChem CID 56963144) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)methyl]-1-[6-[(2-phenylcyclopropyl)methoxy]pyrimidin-4-yl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[(3,4-dimethoxyphenyl)methyl]-1-[6-[(2-phenylcyclopropyl)methoxy]pyrimidin-4-yl]-1,2,4-triazol-3-amine
PubChem CID56963144
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Name5-[(3,4-dimethoxyphenyl)methyl]-1-[6-[(2-phenylcyclopropyl)methoxy]pyrimidin-4-yl]-1,2,4-triazol-3-amine
SMILESCOc1ccc(Cc2nc(N)nn2-c2cc(OCC3CC3c3ccccc3)ncn2)cc1OC
InChIInChI=1S/C25H26N6O3/c1-32-20-9-8-16(10-21(20)33-2)11-23-29-25(26)30-31(23)22-13-24(28-15-27-22)34-14-18-12-19(18)17-6-4-3-5-7-17/h3-10,13,15,18-19H,11-12,14H2,1-2H3,(H2,26,30)
InChIKeyWMESULRKOVTMSZ-UHFFFAOYSA-N
XLogP3.43
TPSA110.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-[(3,4-dimethoxyphenyl)methyl]-1-phenyl-1,2,4-triazol-3-amine
CID 56962739
5-[(3,4-dimethoxyphenyl)methyl]-1-[6-(quinolin-2-ylmethoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine
CID 56963226
5-[(3,4-dimethoxyphenyl)methyl]-1-pyridin-2-yl-1,2,4-triazol-3-amine
CID 56962741
6-[3-amino-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-1-yl]-3-(1H-benzimidazol-2-ylmethyl)pyrimidin-4-one
CID 56963058
5-[(3,4-dimethoxyphenyl)methyl]-1-[6-[2-(4-methoxy-2-pyridinyl)ethyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-amine
CID 68975522
5-[(3,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(2-quinolin-2-ylethyl)pyrimidin-4-yl]-1,2,4-triazol-3-amine
CID 56963405
5-[(3,4-dimethoxyphenyl)methyl]-1-[2-methyl-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethoxy)pyrimidin-4-yl]-1,2,4-triazol-3-amine
CID 56962586
1-tert-butyl-5-[(3,4-dimethoxyphenyl)methyl]-3-phenyl-1,2,4-triazole
CID 90129415
2-[[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]oxymethyl]quinoline
CID 71548337
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 2862508
5-[2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]cyclopropyl]-3-methyl-1,2,4-oxadiazole
CID 71548611
azane;4-benzyl-1,2-dimethoxybenzene
CID 69220644

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]-1-[6-[(2-phenylcyclopropyl)methoxy]pyrimidin-4-yl]-1,2,4-triazol-3-amine?
The IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]-1-[6-[(2-phenylcyclopropyl)methoxy]pyrimidin-4-yl]-1,2,4-triazol-3-amine (CID 56963144) is 5-[(3,4-dimethoxyphenyl)methyl]-1-[6-[(2-phenylcyclopropyl)methoxy]pyrimidin-4-yl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)methyl]-1-[6-[(2-phenylcyclopropyl)methoxy]pyrimidin-4-yl]-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[(3,4-dimethoxyphenyl)methyl]-1-[6-[(2-phenylcyclopropyl)methoxy]pyrimidin-4-yl]-1,2,4-triazol-3-amine is COc1ccc(Cc2nc(N)nn2-c2cc(OCC3CC3c3ccccc3)ncn2)cc1OC.
What is the InChIKey of 5-[(3,4-dimethoxyphenyl)methyl]-1-[6-[(2-phenylcyclopropyl)methoxy]pyrimidin-4-yl]-1,2,4-triazol-3-amine?
The InChIKey is WMESULRKOVTMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-32-20-9-8-16(10-21(20)33-2)11-23-29-25(26)30-31(23)22-13-24(28-15-27-22)34-14-18-12-19(18)17-6-4-3-5-7-17/h3-10,13,15,18-19H,11-12,14H2,1-2H3,(H2,26,30).
What are the key properties of 5-[(3,4-dimethoxyphenyl)methyl]-1-[6-[(2-phenylcyclopropyl)methoxy]pyrimidin-4-yl]-1,2,4-triazol-3-amine?
5-[(3,4-dimethoxyphenyl)methyl]-1-[6-[(2-phenylcyclopropyl)methoxy]pyrimidin-4-yl]-1,2,4-triazol-3-amine has a molecular weight of 458.52 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethoxyphenyl)methyl]-1-[6-[(2-phenylcyclopropyl)methoxy]pyrimidin-4-yl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 56963144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).