ethyl 4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,3,5-triazine-2-carboxylate

C18H20N4O2 — CID 154663517

IUPACethyl 4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,3,5-triazine-2-carboxylate
SMILESCCOC(=O)c1ncnc(Nc2c3c(cc4c2CCC4)CCC3)n1
InChIInChI=1S/C18H20N4O2/c1-2-24-17(23)16-19-10-20-18(22-16)21-15-13-7-3-5-11(13)9-12-6-4-8-14(12)15/h9-10H,2-8H2,1H3,(H,19,20,21,22)
InChIKeyWNMRWQAHRWZPJL-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.77
Rot. Bonds4

About ethyl 4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,3,5-triazine-2-carboxylate

ethyl 4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,3,5-triazine-2-carboxylate (PubChem CID 154663517) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is ethyl 4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,3,5-triazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,3,5-triazine-2-carboxylate
PubChem CID154663517
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Nameethyl 4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,3,5-triazine-2-carboxylate
SMILESCCOC(=O)c1ncnc(Nc2c3c(cc4c2CCC4)CCC3)n1
InChIInChI=1S/C18H20N4O2/c1-2-24-17(23)16-19-10-20-18(22-16)21-15-13-7-3-5-11(13)9-12-6-4-8-14(12)15/h9-10H,2-8H2,1H3,(H,19,20,21,22)
InChIKeyWNMRWQAHRWZPJL-UHFFFAOYSA-N
XLogP2.77
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,3,5-triazine-2-carboxylate with MolForge

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Related Compounds

ethyl (5S)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-phenyl-4H-1,3-oxazole-5-carboxylate
CID 170207515
ethyl 3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate
CID 71747575
ethyl 1,3,5-triazine-2-carboxylate
CID 23260906
ethyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoate;ethyl (2R)-2-hydroxypropanoate
CID 158499287
ethyl 4-(3-methoxypropoxy)-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 59494122
1-(4,6-dimethylpyrimidin-5-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155076553
ethyl 4-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)pyrazol-1-yl]methyl]benzoate
CID 177065731
ethyl 2,3-dihydro-1H-indene-4-carboxylate
CID 10888742
diethyl 3-methyl-5,6,7,8,9,10-hexahydrobenzo[8]annulene-2,4-dicarboxylate
CID 102151340
ethyl 3-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyridinyl]propanoate
CID 175028868
ethyl 4-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112929119
ethyl 4-phenylbutanoate;1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamic acid
CID 177182416

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,3,5-triazine-2-carboxylate?
The IUPAC name of ethyl 4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,3,5-triazine-2-carboxylate (CID 154663517) is ethyl 4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,3,5-triazine-2-carboxylate.
What is the SMILES notation for ethyl 4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,3,5-triazine-2-carboxylate?
The canonical SMILES for ethyl 4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,3,5-triazine-2-carboxylate is CCOC(=O)c1ncnc(Nc2c3c(cc4c2CCC4)CCC3)n1.
What is the InChIKey of ethyl 4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,3,5-triazine-2-carboxylate?
The InChIKey is WNMRWQAHRWZPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-2-24-17(23)16-19-10-20-18(22-16)21-15-13-7-3-5-11(13)9-12-6-4-8-14(12)15/h9-10H,2-8H2,1H3,(H,19,20,21,22).
What are the key properties of ethyl 4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,3,5-triazine-2-carboxylate?
ethyl 4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,3,5-triazine-2-carboxylate has a molecular weight of 324.38 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1,3,5-triazine-2-carboxylate is sourced from PubChem (CID 154663517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).