(7R)-7-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C18H18N4O3 — CID 135880059

IUPAC(7R)-7-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc([C@H]2C=C(c3ccco3)Nc3nc(C)nn32)cc1OC
InChIInChI=1S/C18H18N4O3/c1-11-19-18-20-13(15-5-4-8-25-15)10-14(22(18)21-11)12-6-7-16(23-2)17(9-12)24-3/h4-10,14H,1-3H3,(H,19,20,21)/t14-/m1/s1
InChIKeyGJQFVROPPVQXHV-CQSZACIVSA-N
MW338.37 g/mol
LogP3.25
Rot. Bonds4

About (7R)-7-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

(7R)-7-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 135880059) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is (7R)-7-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(7R)-7-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID135880059
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name(7R)-7-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc([C@H]2C=C(c3ccco3)Nc3nc(C)nn32)cc1OC
InChIInChI=1S/C18H18N4O3/c1-11-19-18-20-13(15-5-4-8-25-15)10-14(22(18)21-11)12-6-7-16(23-2)17(9-12)24-3/h4-10,14H,1-3H3,(H,19,20,21)/t14-/m1/s1
InChIKeyGJQFVROPPVQXHV-CQSZACIVSA-N
XLogP3.25
TPSA74.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (7R)-7-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 135880059) is (7R)-7-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (7R)-7-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (7R)-7-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccc([C@H]2C=C(c3ccco3)Nc3nc(C)nn32)cc1OC.
What is the InChIKey of (7R)-7-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is GJQFVROPPVQXHV-CQSZACIVSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-11-19-18-20-13(15-5-4-8-25-15)10-14(22(18)21-11)12-6-7-16(23-2)17(9-12)24-3/h4-10,14H,1-3H3,(H,19,20,21)/t14-/m1/s1.
What are the key properties of (7R)-7-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(7R)-7-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 338.37 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 135880059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).