2,7-dimethyl-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C18H20N4S — CID 4875066

IUPAC2,7-dimethyl-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCc1nc(NCc2cccnc2)c2c3c(sc2n1)CC(C)CC3
InChIInChI=1S/C18H20N4S/c1-11-5-6-14-15(8-11)23-18-16(14)17(21-12(2)22-18)20-10-13-4-3-7-19-9-13/h3-4,7,9,11H,5-6,8,10H2,1-2H3,(H,20,21,22)
InChIKeyHSTAJKAXKSYTCE-UHFFFAOYSA-N
MW324.45 g/mol
LogP4.13
Rot. Bonds3

About 2,7-dimethyl-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

2,7-dimethyl-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 4875066) has the molecular formula C18H20N4S and a molecular weight of 324.45 g/mol. Its IUPAC name is 2,7-dimethyl-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2,7-dimethyl-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID4875066
Molecular FormulaC18H20N4S
Molecular Weight324.45 g/mol
Exact Mass324.14
IUPAC Name2,7-dimethyl-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCc1nc(NCc2cccnc2)c2c3c(sc2n1)CC(C)CC3
InChIInChI=1S/C18H20N4S/c1-11-5-6-14-15(8-11)23-18-16(14)17(21-12(2)22-18)20-10-13-4-3-7-19-9-13/h3-4,7,9,11H,5-6,8,10H2,1-2H3,(H,20,21,22)
InChIKeyHSTAJKAXKSYTCE-UHFFFAOYSA-N
XLogP4.13
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2,7-dimethyl-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 4875066) is 2,7-dimethyl-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2,7-dimethyl-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2,7-dimethyl-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is Cc1nc(NCc2cccnc2)c2c3c(sc2n1)CC(C)CC3.
What is the InChIKey of 2,7-dimethyl-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is HSTAJKAXKSYTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4S/c1-11-5-6-14-15(8-11)23-18-16(14)17(21-12(2)22-18)20-10-13-4-3-7-19-9-13/h3-4,7,9,11H,5-6,8,10H2,1-2H3,(H,20,21,22).
What are the key properties of 2,7-dimethyl-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
2,7-dimethyl-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 324.45 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 4875066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).