2-tert-butyl-N-[1-[(E)-N-methoxy-C-methylcarbonimidoyl]cyclobutyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C17H26N4O2S — CID 176868318

IUPAC2-tert-butyl-N-[1-[(E)-N-methoxy-C-methylcarbonimidoyl]cyclobutyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESCO/N=C(\C)C1(Nc2nc(C(C)(C)C)nc3c2S(=O)CC3)CCC1
InChIInChI=1S/C17H26N4O2S/c1-11(21-23-5)17(8-6-9-17)20-14-13-12(7-10-24(13)22)18-15(19-14)16(2,3)4/h6-10H2,1-5H3,(H,18,19,20)/b21-11+
InChIKeyURKUHDFVIKAAIM-SRZZPIQSSA-N
MW350.49 g/mol
LogP2.79
Rot. Bonds4

About 2-tert-butyl-N-[1-[(E)-N-methoxy-C-methylcarbonimidoyl]cyclobutyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

2-tert-butyl-N-[1-[(E)-N-methoxy-C-methylcarbonimidoyl]cyclobutyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 176868318) has the molecular formula C17H26N4O2S and a molecular weight of 350.49 g/mol. Its IUPAC name is 2-tert-butyl-N-[1-[(E)-N-methoxy-C-methylcarbonimidoyl]cyclobutyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-N-[1-[(E)-N-methoxy-C-methylcarbonimidoyl]cyclobutyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID176868318
Molecular FormulaC17H26N4O2S
Molecular Weight350.49 g/mol
Exact Mass350.18
IUPAC Name2-tert-butyl-N-[1-[(E)-N-methoxy-C-methylcarbonimidoyl]cyclobutyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESCO/N=C(\C)C1(Nc2nc(C(C)(C)C)nc3c2S(=O)CC3)CCC1
InChIInChI=1S/C17H26N4O2S/c1-11(21-23-5)17(8-6-9-17)20-14-13-12(7-10-24(13)22)18-15(19-14)16(2,3)4/h6-10H2,1-5H3,(H,18,19,20)/b21-11+
InChIKeyURKUHDFVIKAAIM-SRZZPIQSSA-N
XLogP2.79
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[1-[(E)-N-methoxy-C-methylcarbonimidoyl]cyclobutyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-N-[1-[(E)-N-methoxy-C-methylcarbonimidoyl]cyclobutyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 176868318) is 2-tert-butyl-N-[1-[(E)-N-methoxy-C-methylcarbonimidoyl]cyclobutyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-N-[1-[(E)-N-methoxy-C-methylcarbonimidoyl]cyclobutyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-N-[1-[(E)-N-methoxy-C-methylcarbonimidoyl]cyclobutyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is CO/N=C(\C)C1(Nc2nc(C(C)(C)C)nc3c2S(=O)CC3)CCC1.
What is the InChIKey of 2-tert-butyl-N-[1-[(E)-N-methoxy-C-methylcarbonimidoyl]cyclobutyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is URKUHDFVIKAAIM-SRZZPIQSSA-N. The full InChI is InChI=1S/C17H26N4O2S/c1-11(21-23-5)17(8-6-9-17)20-14-13-12(7-10-24(13)22)18-15(19-14)16(2,3)4/h6-10H2,1-5H3,(H,18,19,20)/b21-11+.
What are the key properties of 2-tert-butyl-N-[1-[(E)-N-methoxy-C-methylcarbonimidoyl]cyclobutyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
2-tert-butyl-N-[1-[(E)-N-methoxy-C-methylcarbonimidoyl]cyclobutyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 350.49 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[1-[(E)-N-methoxy-C-methylcarbonimidoyl]cyclobutyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 176868318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).