ethyl 2-imino-2-(9-imino-2-methylsulfanyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-8-yl)acetate

C14H18N4O2S — CID 123749536

IUPACethyl 2-imino-2-(9-imino-2-methylsulfanyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-8-yl)acetate
SMILES[H]/N=C(\C(=O)OCC)C1CCCc2cnc(SC)nc2/C1=N\[H]
InChIInChI=1S/C14H18N4O2S/c1-3-20-13(19)11(16)9-6-4-5-8-7-17-14(21-2)18-12(8)10(9)15/h7,9,15-16H,3-6H2,1-2H3/b15-10-,16-11-
InChIKeyWSQKUGYEJLOYPN-XCMCHEKJSA-N
MW306.39 g/mol
LogP2.10
Rot. Bonds4

About ethyl 2-imino-2-(9-imino-2-methylsulfanyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-8-yl)acetate

ethyl 2-imino-2-(9-imino-2-methylsulfanyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-8-yl)acetate (PubChem CID 123749536) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is ethyl 2-imino-2-(9-imino-2-methylsulfanyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-8-yl)acetate.

Molecular Properties

Compound Nameethyl 2-imino-2-(9-imino-2-methylsulfanyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-8-yl)acetate
PubChem CID123749536
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Nameethyl 2-imino-2-(9-imino-2-methylsulfanyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-8-yl)acetate
SMILES[H]/N=C(\C(=O)OCC)C1CCCc2cnc(SC)nc2/C1=N\[H]
InChIInChI=1S/C14H18N4O2S/c1-3-20-13(19)11(16)9-6-4-5-8-7-17-14(21-2)18-12(8)10(9)15/h7,9,15-16H,3-6H2,1-2H3/b15-10-,16-11-
InChIKeyWSQKUGYEJLOYPN-XCMCHEKJSA-N
XLogP2.10
TPSA99.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-imino-2-(9-imino-2-methylsulfanyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-8-yl)acetate?
The IUPAC name of ethyl 2-imino-2-(9-imino-2-methylsulfanyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-8-yl)acetate (CID 123749536) is ethyl 2-imino-2-(9-imino-2-methylsulfanyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-8-yl)acetate.
What is the SMILES notation for ethyl 2-imino-2-(9-imino-2-methylsulfanyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-8-yl)acetate?
The canonical SMILES for ethyl 2-imino-2-(9-imino-2-methylsulfanyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-8-yl)acetate is [H]/N=C(\C(=O)OCC)C1CCCc2cnc(SC)nc2/C1=N\[H].
What is the InChIKey of ethyl 2-imino-2-(9-imino-2-methylsulfanyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-8-yl)acetate?
The InChIKey is WSQKUGYEJLOYPN-XCMCHEKJSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-3-20-13(19)11(16)9-6-4-5-8-7-17-14(21-2)18-12(8)10(9)15/h7,9,15-16H,3-6H2,1-2H3/b15-10-,16-11-.
What are the key properties of ethyl 2-imino-2-(9-imino-2-methylsulfanyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-8-yl)acetate?
ethyl 2-imino-2-(9-imino-2-methylsulfanyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-8-yl)acetate has a molecular weight of 306.39 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-imino-2-(9-imino-2-methylsulfanyl-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-8-yl)acetate is sourced from PubChem (CID 123749536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).