4-(3,5-dimethylpyrazol-1-yl)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C17H20N4S — CID 2999576

IUPAC4-(3,5-dimethylpyrazol-1-yl)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1cc(C)n(-c2nc(C)nc3sc4c(c23)CCC(C)C4)n1
InChIInChI=1S/C17H20N4S/c1-9-5-6-13-14(7-9)22-17-15(13)16(18-12(4)19-17)21-11(3)8-10(2)20-21/h8-9H,5-7H2,1-4H3
InChIKeyPANSTGUPLLAFNE-UHFFFAOYSA-N
MW312.44 g/mol
LogP3.93
Rot. Bonds1

About 4-(3,5-dimethylpyrazol-1-yl)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

4-(3,5-dimethylpyrazol-1-yl)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 2999576) has the molecular formula C17H20N4S and a molecular weight of 312.44 g/mol. Its IUPAC name is 4-(3,5-dimethylpyrazol-1-yl)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(3,5-dimethylpyrazol-1-yl)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID2999576
Molecular FormulaC17H20N4S
Molecular Weight312.44 g/mol
Exact Mass312.14
IUPAC Name4-(3,5-dimethylpyrazol-1-yl)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1cc(C)n(-c2nc(C)nc3sc4c(c23)CCC(C)C4)n1
InChIInChI=1S/C17H20N4S/c1-9-5-6-13-14(7-9)22-17-15(13)16(18-12(4)19-17)21-11(3)8-10(2)20-21/h8-9H,5-7H2,1-4H3
InChIKeyPANSTGUPLLAFNE-UHFFFAOYSA-N
XLogP3.93
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 2999576) is 4-(3,5-dimethylpyrazol-1-yl)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(3,5-dimethylpyrazol-1-yl)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(3,5-dimethylpyrazol-1-yl)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is Cc1cc(C)n(-c2nc(C)nc3sc4c(c23)CCC(C)C4)n1.
What is the InChIKey of 4-(3,5-dimethylpyrazol-1-yl)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is PANSTGUPLLAFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4S/c1-9-5-6-13-14(7-9)22-17-15(13)16(18-12(4)19-17)21-11(3)8-10(2)20-21/h8-9H,5-7H2,1-4H3.
What are the key properties of 4-(3,5-dimethylpyrazol-1-yl)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-(3,5-dimethylpyrazol-1-yl)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 312.44 g/mol, XLogP of 3.93, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpyrazol-1-yl)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 2999576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).