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

C21H19N5O2S — CID 18460443

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESc1cnn(-c2nc(NCc3ccc4c(c3)OCO4)c3c4c(sc3n2)CCCC4)c1
InChIInChI=1S/C21H19N5O2S/c1-2-5-17-14(4-1)18-19(22-11-13-6-7-15-16(10-13)28-12-27-15)24-21(25-20(18)29-17)26-9-3-8-23-26/h3,6-10H,1-2,4-5,11-12H2,(H,22,24,25)
InChIKeyOXXZABNCYCFASI-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.10
Rot. Bonds4

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

N-(1,3-benzodioxol-5-ylmethyl)-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 18460443) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID18460443
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESc1cnn(-c2nc(NCc3ccc4c(c3)OCO4)c3c4c(sc3n2)CCCC4)c1
InChIInChI=1S/C21H19N5O2S/c1-2-5-17-14(4-1)18-19(22-11-13-6-7-15-16(10-13)28-12-27-15)24-21(25-20(18)29-17)26-9-3-8-23-26/h3,6-10H,1-2,4-5,11-12H2,(H,22,24,25)
InChIKeyOXXZABNCYCFASI-UHFFFAOYSA-N
XLogP4.10
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 18460443) is N-(1,3-benzodioxol-5-ylmethyl)-2-pyrazol-1-yl-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-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is c1cnn(-c2nc(NCc3ccc4c(c3)OCO4)c3c4c(sc3n2)CCCC4)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is OXXZABNCYCFASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-2-5-17-14(4-1)18-19(22-11-13-6-7-15-16(10-13)28-12-27-15)24-21(25-20(18)29-17)26-9-3-8-23-26/h3,6-10H,1-2,4-5,11-12H2,(H,22,24,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-(1,3-benzodioxol-5-ylmethyl)-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 405.48 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18460443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).