ethyl 3-[[7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-methylbenzoate

C18H21F2N5O3 — CID 2946240

IUPACethyl 3-[[7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(NC(=O)c2nc3n(n2)C(C(F)F)CC(C)N3)c1
InChIInChI=1S/C18H21F2N5O3/c1-4-28-17(27)11-6-5-9(2)12(8-11)22-16(26)15-23-18-21-10(3)7-13(14(19)20)25(18)24-15/h5-6,8,10,13-14H,4,7H2,1-3H3,(H,22,26)(H,21,23,24)
InChIKeyDURRWYFXFRHYCQ-UHFFFAOYSA-N
MW393.39 g/mol
LogP3.03
Rot. Bonds5

About ethyl 3-[[7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-methylbenzoate

ethyl 3-[[7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-methylbenzoate (PubChem CID 2946240) has the molecular formula C18H21F2N5O3 and a molecular weight of 393.39 g/mol. Its IUPAC name is ethyl 3-[[7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[[7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-methylbenzoate
PubChem CID2946240
Molecular FormulaC18H21F2N5O3
Molecular Weight393.39 g/mol
Exact Mass393.16
IUPAC Nameethyl 3-[[7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(NC(=O)c2nc3n(n2)C(C(F)F)CC(C)N3)c1
InChIInChI=1S/C18H21F2N5O3/c1-4-28-17(27)11-6-5-9(2)12(8-11)22-16(26)15-23-18-21-10(3)7-13(14(19)20)25(18)24-15/h5-6,8,10,13-14H,4,7H2,1-3H3,(H,22,26)(H,21,23,24)
InChIKeyDURRWYFXFRHYCQ-UHFFFAOYSA-N
XLogP3.03
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-methylbenzoate?
The IUPAC name of ethyl 3-[[7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-methylbenzoate (CID 2946240) is ethyl 3-[[7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-methylbenzoate.
What is the SMILES notation for ethyl 3-[[7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-methylbenzoate?
The canonical SMILES for ethyl 3-[[7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-methylbenzoate is CCOC(=O)c1ccc(C)c(NC(=O)c2nc3n(n2)C(C(F)F)CC(C)N3)c1.
What is the InChIKey of ethyl 3-[[7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-methylbenzoate?
The InChIKey is DURRWYFXFRHYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N5O3/c1-4-28-17(27)11-6-5-9(2)12(8-11)22-16(26)15-23-18-21-10(3)7-13(14(19)20)25(18)24-15/h5-6,8,10,13-14H,4,7H2,1-3H3,(H,22,26)(H,21,23,24).
What are the key properties of ethyl 3-[[7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-methylbenzoate?
ethyl 3-[[7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-methylbenzoate has a molecular weight of 393.39 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4-methylbenzoate is sourced from PubChem (CID 2946240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).