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

C17H18N4S — CID 769810

IUPAC2-methyl-N-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCc1nc(NCc2ccccn2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C17H18N4S/c1-11-20-16(19-10-12-6-4-5-9-18-12)15-13-7-2-3-8-14(13)22-17(15)21-11/h4-6,9H,2-3,7-8,10H2,1H3,(H,19,20,21)
InChIKeyWNKAIZKDEQUYNX-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.89
Rot. Bonds3

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

2-methyl-N-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 769810) has the molecular formula C17H18N4S and a molecular weight of 310.43 g/mol. Its IUPAC name is 2-methyl-N-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-N-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID769810
Molecular FormulaC17H18N4S
Molecular Weight310.43 g/mol
Exact Mass310.13
IUPAC Name2-methyl-N-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCc1nc(NCc2ccccn2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C17H18N4S/c1-11-20-16(19-10-12-6-4-5-9-18-12)15-13-7-2-3-8-14(13)22-17(15)21-11/h4-6,9H,2-3,7-8,10H2,1H3,(H,19,20,21)
InChIKeyWNKAIZKDEQUYNX-UHFFFAOYSA-N
XLogP3.89
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-methyl-N-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 769810) is 2-methyl-N-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-N-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-N-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is Cc1nc(NCc2ccccn2)c2c3c(sc2n1)CCCC3.
What is the InChIKey of 2-methyl-N-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is WNKAIZKDEQUYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4S/c1-11-20-16(19-10-12-6-4-5-9-18-12)15-13-7-2-3-8-14(13)22-17(15)21-11/h4-6,9H,2-3,7-8,10H2,1H3,(H,19,20,21).
What are the key properties of 2-methyl-N-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
2-methyl-N-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 310.43 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 769810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).