ethyl 2-oxo-6-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H22N6O3S — CID 46574161

IUPACethyl 2-oxo-6-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCn1c2ccccc2c2nnc(SCC3=C(C(=O)OCC)CNC(=O)N3)nc21
InChIInChI=1S/C20H22N6O3S/c1-3-9-26-15-8-6-5-7-12(15)16-17(26)23-20(25-24-16)30-11-14-13(18(27)29-4-2)10-21-19(28)22-14/h5-8H,3-4,9-11H2,1-2H3,(H2,21,22,28)
InChIKeyIWPOVICIIAMLEF-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.61
Rot. Bonds7

About ethyl 2-oxo-6-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 2-oxo-6-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 46574161) has the molecular formula C20H22N6O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is ethyl 2-oxo-6-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-6-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID46574161
Molecular FormulaC20H22N6O3S
Molecular Weight426.50 g/mol
Exact Mass426.15
IUPAC Nameethyl 2-oxo-6-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCn1c2ccccc2c2nnc(SCC3=C(C(=O)OCC)CNC(=O)N3)nc21
InChIInChI=1S/C20H22N6O3S/c1-3-9-26-15-8-6-5-7-12(15)16-17(26)23-20(25-24-16)30-11-14-13(18(27)29-4-2)10-21-19(28)22-14/h5-8H,3-4,9-11H2,1-2H3,(H2,21,22,28)
InChIKeyIWPOVICIIAMLEF-UHFFFAOYSA-N
XLogP2.61
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-oxo-6-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetate
CID 3244188
ethyl 6-oxo-6-[2-oxo-5-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-1,3-dihydroimidazol-4-yl]hexanoate
CID 2963035
ethyl 2-oxo-6-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 29395065
ethyl 2-oxo-6-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55518165
1-(5-methylthiophen-2-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
CID 43056358
N-(3-methoxyphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 41316068
ethyl N-[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]carbamate
CID 6409242
N,N-diethyl-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanamine
CID 3159332
ethyl 6-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 38862737
ethyl 6-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27995172
ethyl 6-[[2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27936027
ethyl 6-[(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46811191

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-6-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-oxo-6-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 46574161) is ethyl 2-oxo-6-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-oxo-6-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-oxo-6-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCn1c2ccccc2c2nnc(SCC3=C(C(=O)OCC)CNC(=O)N3)nc21.
What is the InChIKey of ethyl 2-oxo-6-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is IWPOVICIIAMLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S/c1-3-9-26-15-8-6-5-7-12(15)16-17(26)23-20(25-24-16)30-11-14-13(18(27)29-4-2)10-21-19(28)22-14/h5-8H,3-4,9-11H2,1-2H3,(H2,21,22,28).
What are the key properties of ethyl 2-oxo-6-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 2-oxo-6-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 426.50 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-6-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 46574161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).