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

C19H14F3N5O2S — CID 18460257

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylimidazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1nccn1-c1nc(NCc2ccc3c(c2)OCO3)c2cc(C(F)(F)F)sc2n1
InChIInChI=1S/C19H14F3N5O2S/c1-10-23-4-5-27(10)18-25-16(12-7-15(19(20,21)22)30-17(12)26-18)24-8-11-2-3-13-14(6-11)29-9-28-13/h2-7H,8-9H2,1H3,(H,24,25,26)
InChIKeyJWSNERXBVIKHRV-UHFFFAOYSA-N
MW433.42 g/mol
LogP4.55
Rot. Bonds4

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

N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylimidazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 18460257) has the molecular formula C19H14F3N5O2S and a molecular weight of 433.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylimidazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylimidazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID18460257
Molecular FormulaC19H14F3N5O2S
Molecular Weight433.42 g/mol
Exact Mass433.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylimidazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1nccn1-c1nc(NCc2ccc3c(c2)OCO3)c2cc(C(F)(F)F)sc2n1
InChIInChI=1S/C19H14F3N5O2S/c1-10-23-4-5-27(10)18-25-16(12-7-15(19(20,21)22)30-17(12)26-18)24-8-11-2-3-13-14(6-11)29-9-28-13/h2-7H,8-9H2,1H3,(H,24,25,26)
InChIKeyJWSNERXBVIKHRV-UHFFFAOYSA-N
XLogP4.55
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylimidazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylimidazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine (CID 18460257) is N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylimidazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylimidazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylimidazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine is Cc1nccn1-c1nc(NCc2ccc3c(c2)OCO3)c2cc(C(F)(F)F)sc2n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylimidazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is JWSNERXBVIKHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O2S/c1-10-23-4-5-27(10)18-25-16(12-7-15(19(20,21)22)30-17(12)26-18)24-8-11-2-3-13-14(6-11)29-9-28-13/h2-7H,8-9H2,1H3,(H,24,25,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylimidazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylimidazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 433.42 g/mol, XLogP of 4.55, 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-(2-methylimidazol-1-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18460257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).