(6R)-6-(2-methylbutan-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C25H32N4O3S — CID 92879112

About (6R)-6-(2-methylbutan-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

(6R)-6-(2-methylbutan-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 92879112) has the molecular formula C25H32N4O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is (6R)-6-(2-methylbutan-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: (6R)-6-(2-methylbutan-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 92879112
• Molecular Formula: C25H32N4O3S
• Molecular Weight: 468.62 g/mol
• Exact Mass: 468.22
• IUPAC Name: (6R)-6-(2-methylbutan-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
• SMILES: CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C/c4cc(OC)c(OC)c(OC)c4)c3c2C1
• InChI: InChI=1S/C25H32N4O3S/c1-7-25(2,3)16-8-9-20-17(12-16)21-23(26-14-27-24(21)33-20)29-28-13-15-10-18(30-4)22(32-6)19(11-15)31-5/h10-11,13-14,16H,7-9,12H2,1-6H3,(H,26,27,29)/b28-13+/t16-/m1/s1
• InChIKey: KAKVKBBSTKMCEK-UVHCEKQDSA-N
• XLogP: 5.70
• TPSA: 77.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.62
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(2-methylbutan-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of (6R)-6-(2-methylbutan-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 92879112) is (6R)-6-(2-methylbutan-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for (6R)-6-(2-methylbutan-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for (6R)-6-(2-methylbutan-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C/c4cc(OC)c(OC)c(OC)c4)c3c2C1.

What is the InChIKey of (6R)-6-(2-methylbutan-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

The InChIKey is KAKVKBBSTKMCEK-UVHCEKQDSA-N. The full InChI is InChI=1S/C25H32N4O3S/c1-7-25(2,3)16-8-9-20-17(12-16)21-23(26-14-27-24(21)33-20)29-28-13-15-10-18(30-4)22(32-6)19(11-15)31-5/h10-11,13-14,16H,7-9,12H2,1-6H3,(H,26,27,29)/b28-13+/t16-/m1/s1.

What are the key properties of (6R)-6-(2-methylbutan-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

(6R)-6-(2-methylbutan-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 468.62 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-(2-methylbutan-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 92879112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).