ethyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate

C20H22F2N4O3 — CID 174188754

IUPACethyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CO)c1)c1ncn2c(C(F)F)nnc2c1C
InChIInChI=1S/C20H22F2N4O3/c1-4-29-16(28)8-15(13-6-5-11(2)14(7-13)9-27)17-12(3)19-24-25-20(18(21)22)26(19)10-23-17/h5-7,10,15,18,27H,4,8-9H2,1-3H3
InChIKeyZLIGRJDEPAYMDL-UHFFFAOYSA-N
MW404.42 g/mol
LogP3.26
Rot. Bonds7

About ethyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate

ethyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate (PubChem CID 174188754) has the molecular formula C20H22F2N4O3 and a molecular weight of 404.42 g/mol. Its IUPAC name is ethyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
PubChem CID174188754
Molecular FormulaC20H22F2N4O3
Molecular Weight404.42 g/mol
Exact Mass404.17
IUPAC Nameethyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CO)c1)c1ncn2c(C(F)F)nnc2c1C
InChIInChI=1S/C20H22F2N4O3/c1-4-29-16(28)8-15(13-6-5-11(2)14(7-13)9-27)17-12(3)19-24-25-20(18(21)22)26(19)10-23-17/h5-7,10,15,18,27H,4,8-9H2,1-3H3
InChIKeyZLIGRJDEPAYMDL-UHFFFAOYSA-N
XLogP3.26
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
The IUPAC name of ethyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate (CID 174188754) is ethyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
The canonical SMILES for ethyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate is CCOC(=O)CC(c1ccc(C)c(CO)c1)c1ncn2c(C(F)F)nnc2c1C.
What is the InChIKey of ethyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
The InChIKey is ZLIGRJDEPAYMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O3/c1-4-29-16(28)8-15(13-6-5-11(2)14(7-13)9-27)17-12(3)19-24-25-20(18(21)22)26(19)10-23-17/h5-7,10,15,18,27H,4,8-9H2,1-3H3.
What are the key properties of ethyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
ethyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate has a molecular weight of 404.42 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate is sourced from PubChem (CID 174188754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).