N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-methyl-1,3-thiazol-4-yl)pyrimidin-2-amine

C15H10F2N4O2S — CID 11302473

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-methyl-1,3-thiazol-4-yl)pyrimidin-2-amine
SMILESCc1nc(-c2ccnc(Nc3ccc4c(c3)OC(F)(F)O4)n2)cs1
InChIInChI=1S/C15H10F2N4O2S/c1-8-19-11(7-24-8)10-4-5-18-14(21-10)20-9-2-3-12-13(6-9)23-15(16,17)22-12/h2-7H,1H3,(H,18,20,21)
InChIKeyDCCYODGPNSCEBG-UHFFFAOYSA-N
MW348.33 g/mol
LogP3.97
Rot. Bonds3

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-methyl-1,3-thiazol-4-yl)pyrimidin-2-amine

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-methyl-1,3-thiazol-4-yl)pyrimidin-2-amine (PubChem CID 11302473) has the molecular formula C15H10F2N4O2S and a molecular weight of 348.33 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-methyl-1,3-thiazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-methyl-1,3-thiazol-4-yl)pyrimidin-2-amine
PubChem CID11302473
Molecular FormulaC15H10F2N4O2S
Molecular Weight348.33 g/mol
Exact Mass348.05
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-methyl-1,3-thiazol-4-yl)pyrimidin-2-amine
SMILESCc1nc(-c2ccnc(Nc3ccc4c(c3)OC(F)(F)O4)n2)cs1
InChIInChI=1S/C15H10F2N4O2S/c1-8-19-11(7-24-8)10-4-5-18-14(21-10)20-9-2-3-12-13(6-9)23-15(16,17)22-12/h2-7H,1H3,(H,18,20,21)
InChIKeyDCCYODGPNSCEBG-UHFFFAOYSA-N
XLogP3.97
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-methyl-1,3-thiazol-4-yl)pyrimidin-2-amine?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-methyl-1,3-thiazol-4-yl)pyrimidin-2-amine (CID 11302473) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-methyl-1,3-thiazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-methyl-1,3-thiazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-methyl-1,3-thiazol-4-yl)pyrimidin-2-amine is Cc1nc(-c2ccnc(Nc3ccc4c(c3)OC(F)(F)O4)n2)cs1.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-methyl-1,3-thiazol-4-yl)pyrimidin-2-amine?
The InChIKey is DCCYODGPNSCEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2N4O2S/c1-8-19-11(7-24-8)10-4-5-18-14(21-10)20-9-2-3-12-13(6-9)23-15(16,17)22-12/h2-7H,1H3,(H,18,20,21).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-methyl-1,3-thiazol-4-yl)pyrimidin-2-amine?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-methyl-1,3-thiazol-4-yl)pyrimidin-2-amine has a molecular weight of 348.33 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-methyl-1,3-thiazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 11302473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).