N-(1,3-benzodioxol-5-ylmethyl)-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine

C18H12F3N5O2S — CID 18459918

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)c1cc2c(NCc3ccc4c(c3)OCO4)nc(-n3cccn3)nc2s1
InChIInChI=1S/C18H12F3N5O2S/c19-18(20,21)14-7-11-15(22-8-10-2-3-12-13(6-10)28-9-27-12)24-17(25-16(11)29-14)26-5-1-4-23-26/h1-7H,8-9H2,(H,22,24,25)
InChIKeyCXHMHWVBULEFSO-UHFFFAOYSA-N
MW419.39 g/mol
LogP4.24
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine

N-(1,3-benzodioxol-5-ylmethyl)-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 18459918) has the molecular formula C18H12F3N5O2S and a molecular weight of 419.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID18459918
Molecular FormulaC18H12F3N5O2S
Molecular Weight419.39 g/mol
Exact Mass419.07
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)c1cc2c(NCc3ccc4c(c3)OCO4)nc(-n3cccn3)nc2s1
InChIInChI=1S/C18H12F3N5O2S/c19-18(20,21)14-7-11-15(22-8-10-2-3-12-13(6-10)28-9-27-12)24-17(25-16(11)29-14)26-5-1-4-23-26/h1-7H,8-9H2,(H,22,24,25)
InChIKeyCXHMHWVBULEFSO-UHFFFAOYSA-N
XLogP4.24
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 54.24
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-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine (CID 18459918) is N-(1,3-benzodioxol-5-ylmethyl)-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine is FC(F)(F)c1cc2c(NCc3ccc4c(c3)OCO4)nc(-n3cccn3)nc2s1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is CXHMHWVBULEFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5O2S/c19-18(20,21)14-7-11-15(22-8-10-2-3-12-13(6-10)28-9-27-12)24-17(25-16(11)29-14)26-5-1-4-23-26/h1-7H,8-9H2,(H,22,24,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
N-(1,3-benzodioxol-5-ylmethyl)-2-pyrazol-1-yl-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 419.39 g/mol, XLogP of 4.24, 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-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18459918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).