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

C19H19N3O2S — CID 1068303

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCc1nc(NCc2ccc3c(c2)OCO3)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C19H19N3O2S/c1-11-21-18(17-13-4-2-3-5-16(13)25-19(17)22-11)20-9-12-6-7-14-15(8-12)24-10-23-14/h6-8H,2-5,9-10H2,1H3,(H,20,21,22)
InChIKeyGCIMYJRRGDFACZ-UHFFFAOYSA-N
MW353.45 g/mol
LogP4.22
Rot. Bonds3

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

N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 1068303) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID1068303
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCc1nc(NCc2ccc3c(c2)OCO3)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C19H19N3O2S/c1-11-21-18(17-13-4-2-3-5-16(13)25-19(17)22-11)20-9-12-6-7-14-15(8-12)24-10-23-14/h6-8H,2-5,9-10H2,1H3,(H,20,21,22)
InChIKeyGCIMYJRRGDFACZ-UHFFFAOYSA-N
XLogP4.22
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 1068303) is N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is Cc1nc(NCc2ccc3c(c2)OCO3)c2c3c(sc2n1)CCCC3.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is GCIMYJRRGDFACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-11-21-18(17-13-4-2-3-5-16(13)25-19(17)22-11)20-9-12-6-7-14-15(8-12)24-10-23-14/h6-8H,2-5,9-10H2,1H3,(H,20,21,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 353.45 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 1068303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).