methyl 7-[4-(difluoromethoxy)-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C16H16F2N4O4 — CID 135798665

IUPACmethyl 7-[4-(difluoromethoxy)-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(OC(F)F)c(OC)c1
InChIInChI=1S/C16H16F2N4O4/c1-8-12(14(23)25-3)13(22-16(21-8)19-7-20-22)9-4-5-10(26-15(17)18)11(6-9)24-2/h4-7,13,15H,1-3H3,(H,19,20,21)
InChIKeyVCCXSTSKIYXWAB-UHFFFAOYSA-N
MW366.32 g/mol
LogP2.35
Rot. Bonds5

About methyl 7-[4-(difluoromethoxy)-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

methyl 7-[4-(difluoromethoxy)-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135798665) has the molecular formula C16H16F2N4O4 and a molecular weight of 366.32 g/mol. Its IUPAC name is methyl 7-[4-(difluoromethoxy)-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-[4-(difluoromethoxy)-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135798665
Molecular FormulaC16H16F2N4O4
Molecular Weight366.32 g/mol
Exact Mass366.11
IUPAC Namemethyl 7-[4-(difluoromethoxy)-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(OC(F)F)c(OC)c1
InChIInChI=1S/C16H16F2N4O4/c1-8-12(14(23)25-3)13(22-16(21-8)19-7-20-22)9-4-5-10(26-15(17)18)11(6-9)24-2/h4-7,13,15H,1-3H3,(H,19,20,21)
InChIKeyVCCXSTSKIYXWAB-UHFFFAOYSA-N
XLogP2.35
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-(difluoromethoxy)-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 7-[4-(difluoromethoxy)-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135798665) is methyl 7-[4-(difluoromethoxy)-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 7-[4-(difluoromethoxy)-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 7-[4-(difluoromethoxy)-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)Nc2ncnn2C1c1ccc(OC(F)F)c(OC)c1.
What is the InChIKey of methyl 7-[4-(difluoromethoxy)-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is VCCXSTSKIYXWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4O4/c1-8-12(14(23)25-3)13(22-16(21-8)19-7-20-22)9-4-5-10(26-15(17)18)11(6-9)24-2/h4-7,13,15H,1-3H3,(H,19,20,21).
What are the key properties of methyl 7-[4-(difluoromethoxy)-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
methyl 7-[4-(difluoromethoxy)-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 366.32 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[4-(difluoromethoxy)-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135798665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).