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

C20H28N6S — CID 3791336

IUPACN-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCc1cc(C)n(-c2nc(NCCCN(C)C)c3c4c(sc3n2)CCCC4)n1
InChIInChI=1S/C20H28N6S/c1-13-12-14(2)26(24-13)20-22-18(21-10-7-11-25(3)4)17-15-8-5-6-9-16(15)27-19(17)23-20/h12H,5-11H2,1-4H3,(H,21,22,23)
InChIKeyOBYWVKBVUSCYQS-UHFFFAOYSA-N
MW384.55 g/mol
LogP3.74
Rot. Bonds6

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

N-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 3791336) has the molecular formula C20H28N6S and a molecular weight of 384.55 g/mol. Its IUPAC name is N-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID3791336
Molecular FormulaC20H28N6S
Molecular Weight384.55 g/mol
Exact Mass384.21
IUPAC NameN-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCc1cc(C)n(-c2nc(NCCCN(C)C)c3c4c(sc3n2)CCCC4)n1
InChIInChI=1S/C20H28N6S/c1-13-12-14(2)26(24-13)20-22-18(21-10-7-11-25(3)4)17-15-8-5-6-9-16(15)27-19(17)23-20/h12H,5-11H2,1-4H3,(H,21,22,23)
InChIKeyOBYWVKBVUSCYQS-UHFFFAOYSA-N
XLogP3.74
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.74
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 N-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 3791336) is N-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine is Cc1cc(C)n(-c2nc(NCCCN(C)C)c3c4c(sc3n2)CCCC4)n1.
What is the InChIKey of N-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is OBYWVKBVUSCYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6S/c1-13-12-14(2)26(24-13)20-22-18(21-10-7-11-25(3)4)17-15-8-5-6-9-16(15)27-19(17)23-20/h12H,5-11H2,1-4H3,(H,21,22,23).
What are the key properties of N-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 384.55 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 3791336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).