2-(3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C18H23N5OS — CID 665355

IUPAC2-(3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCOCCNc1nc(-n2nc(C)cc2C)nc2sc3c(c12)CCCC3
InChIInChI=1S/C18H23N5OS/c1-11-10-12(2)23(22-11)18-20-16(19-8-9-24-3)15-13-6-4-5-7-14(13)25-17(15)21-18/h10H,4-9H2,1-3H3,(H,19,20,21)
InChIKeyVUKAFZKFNOJEEK-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.43
Rot. Bonds5

About 2-(3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

2-(3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 665355) has the molecular formula C18H23N5OS and a molecular weight of 357.48 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID665355
Molecular FormulaC18H23N5OS
Molecular Weight357.48 g/mol
Exact Mass357.16
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCOCCNc1nc(-n2nc(C)cc2C)nc2sc3c(c12)CCCC3
InChIInChI=1S/C18H23N5OS/c1-11-10-12(2)23(22-11)18-20-16(19-8-9-24-3)15-13-6-4-5-7-14(13)25-17(15)21-18/h10H,4-9H2,1-3H3,(H,19,20,21)
InChIKeyVUKAFZKFNOJEEK-UHFFFAOYSA-N
XLogP3.43
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 665355) is 2-(3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is COCCNc1nc(-n2nc(C)cc2C)nc2sc3c(c12)CCCC3.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is VUKAFZKFNOJEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5OS/c1-11-10-12(2)23(22-11)18-20-16(19-8-9-24-3)15-13-6-4-5-7-14(13)25-17(15)21-18/h10H,4-9H2,1-3H3,(H,19,20,21).
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
2-(3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 357.48 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 665355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).