4-N-(1,3-benzodioxol-5-yl)-2-N-(1,3-benzothiazol-6-yl)pyrimidine-2,4-diamine

C18H13N5O2S — CID 52945697

IUPAC4-N-(1,3-benzodioxol-5-yl)-2-N-(1,3-benzothiazol-6-yl)pyrimidine-2,4-diamine
SMILESc1cc(Nc2ccc3c(c2)OCO3)nc(Nc2ccc3ncsc3c2)n1
InChIInChI=1S/C18H13N5O2S/c1-3-13-16(26-9-20-13)8-12(1)22-18-19-6-5-17(23-18)21-11-2-4-14-15(7-11)25-10-24-14/h1-9H,10H2,(H2,19,21,22,23)
InChIKeyBETGFSZBYXZNBI-UHFFFAOYSA-N
MW363.40 g/mol
LogP4.30
Rot. Bonds4

About 4-N-(1,3-benzodioxol-5-yl)-2-N-(1,3-benzothiazol-6-yl)pyrimidine-2,4-diamine

4-N-(1,3-benzodioxol-5-yl)-2-N-(1,3-benzothiazol-6-yl)pyrimidine-2,4-diamine (PubChem CID 52945697) has the molecular formula C18H13N5O2S and a molecular weight of 363.40 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-yl)-2-N-(1,3-benzothiazol-6-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-yl)-2-N-(1,3-benzothiazol-6-yl)pyrimidine-2,4-diamine
PubChem CID52945697
Molecular FormulaC18H13N5O2S
Molecular Weight363.40 g/mol
Exact Mass363.08
IUPAC Name4-N-(1,3-benzodioxol-5-yl)-2-N-(1,3-benzothiazol-6-yl)pyrimidine-2,4-diamine
SMILESc1cc(Nc2ccc3c(c2)OCO3)nc(Nc2ccc3ncsc3c2)n1
InChIInChI=1S/C18H13N5O2S/c1-3-13-16(26-9-20-13)8-12(1)22-18-19-6-5-17(23-18)21-11-2-4-14-15(7-11)25-10-24-14/h1-9H,10H2,(H2,19,21,22,23)
InChIKeyBETGFSZBYXZNBI-UHFFFAOYSA-N
XLogP4.30
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-2-N-(1,3-benzothiazol-6-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-2-N-(1,3-benzothiazol-6-yl)pyrimidine-2,4-diamine (CID 52945697) is 4-N-(1,3-benzodioxol-5-yl)-2-N-(1,3-benzothiazol-6-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-yl)-2-N-(1,3-benzothiazol-6-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-yl)-2-N-(1,3-benzothiazol-6-yl)pyrimidine-2,4-diamine is c1cc(Nc2ccc3c(c2)OCO3)nc(Nc2ccc3ncsc3c2)n1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-yl)-2-N-(1,3-benzothiazol-6-yl)pyrimidine-2,4-diamine?
The InChIKey is BETGFSZBYXZNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O2S/c1-3-13-16(26-9-20-13)8-12(1)22-18-19-6-5-17(23-18)21-11-2-4-14-15(7-11)25-10-24-14/h1-9H,10H2,(H2,19,21,22,23).
What are the key properties of 4-N-(1,3-benzodioxol-5-yl)-2-N-(1,3-benzothiazol-6-yl)pyrimidine-2,4-diamine?
4-N-(1,3-benzodioxol-5-yl)-2-N-(1,3-benzothiazol-6-yl)pyrimidine-2,4-diamine has a molecular weight of 363.40 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-yl)-2-N-(1,3-benzothiazol-6-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 52945697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).