7-(6-ethyl-5-fluoropyrimidin-4-yl)-2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine

C20H23FN6 — CID 162631311

IUPAC7-(6-ethyl-5-fluoropyrimidin-4-yl)-2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
SMILESCCc1ncnc(N2CCc3nc(CCc4ccccc4)nn3CC2)c1F
InChIInChI=1S/C20H23FN6/c1-2-16-19(21)20(23-14-22-16)26-11-10-18-24-17(25-27(18)13-12-26)9-8-15-6-4-3-5-7-15/h3-7,14H,2,8-13H2,1H3
InChIKeyNFTUVOVPPAWUQF-UHFFFAOYSA-N
MW366.44 g/mol
LogP2.62
Rot. Bonds5

About 7-(6-ethyl-5-fluoropyrimidin-4-yl)-2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine

7-(6-ethyl-5-fluoropyrimidin-4-yl)-2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine (PubChem CID 162631311) has the molecular formula C20H23FN6 and a molecular weight of 366.44 g/mol. Its IUPAC name is 7-(6-ethyl-5-fluoropyrimidin-4-yl)-2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine.

Molecular Properties

Compound Name7-(6-ethyl-5-fluoropyrimidin-4-yl)-2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
PubChem CID162631311
Molecular FormulaC20H23FN6
Molecular Weight366.44 g/mol
Exact Mass366.20
IUPAC Name7-(6-ethyl-5-fluoropyrimidin-4-yl)-2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
SMILESCCc1ncnc(N2CCc3nc(CCc4ccccc4)nn3CC2)c1F
InChIInChI=1S/C20H23FN6/c1-2-16-19(21)20(23-14-22-16)26-11-10-18-24-17(25-27(18)13-12-26)9-8-15-6-4-3-5-7-15/h3-7,14H,2,8-13H2,1H3
InChIKeyNFTUVOVPPAWUQF-UHFFFAOYSA-N
XLogP2.62
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-(6-ethyl-5-fluoropyrimidin-4-yl)-2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine with MolForge

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Related Compounds

1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-4-one
CID 106832557
formic acid;6-[2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]pyridazine-3-carboxylic acid
CID 171321916
4-ethyl-5-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine
CID 155974017
1-benzyl-8-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165417701
1-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]-2-methylpropan-2-ol
CID 103880054
4-(4-cyclohexylpiperazin-1-yl)-6-ethyl-5-fluoropyrimidine
CID 133420970
4-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]-N,N,6-trimethylpyrimidin-2-amine
CID 146078208
4-benzyl-6-(6-ethyl-5-fluoropyrimidin-4-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 133420207
2-(6-ethyl-5-fluoropyrimidin-4-yl)-6-fluoro-3,4-dihydro-1H-isoquinoline
CID 133422469
4-ethyl-5-fluoro-6-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]pyrimidine
CID 133418605
2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-4,6-difluoro-1,3-benzothiazole
CID 155799244
2-benzyl-7-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
CID 162627010

Frequently Asked Questions

What is the IUPAC name of 7-(6-ethyl-5-fluoropyrimidin-4-yl)-2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
The IUPAC name of 7-(6-ethyl-5-fluoropyrimidin-4-yl)-2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine (CID 162631311) is 7-(6-ethyl-5-fluoropyrimidin-4-yl)-2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine.
What is the SMILES notation for 7-(6-ethyl-5-fluoropyrimidin-4-yl)-2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
The canonical SMILES for 7-(6-ethyl-5-fluoropyrimidin-4-yl)-2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine is CCc1ncnc(N2CCc3nc(CCc4ccccc4)nn3CC2)c1F.
What is the InChIKey of 7-(6-ethyl-5-fluoropyrimidin-4-yl)-2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
The InChIKey is NFTUVOVPPAWUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6/c1-2-16-19(21)20(23-14-22-16)26-11-10-18-24-17(25-27(18)13-12-26)9-8-15-6-4-3-5-7-15/h3-7,14H,2,8-13H2,1H3.
What are the key properties of 7-(6-ethyl-5-fluoropyrimidin-4-yl)-2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
7-(6-ethyl-5-fluoropyrimidin-4-yl)-2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine has a molecular weight of 366.44 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-ethyl-5-fluoropyrimidin-4-yl)-2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine is sourced from PubChem (CID 162631311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).