5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-2-(2-methylimidazol-1-yl)thieno[2,3-d]pyrimidin-4-amine

C20H18ClN5O2S — CID 18460117

IUPAC5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-2-(2-methylimidazol-1-yl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(-n3ccnc3C)nc(NCc3ccc4c(c3)OCCO4)c2c1Cl
InChIInChI=1S/C20H18ClN5O2S/c1-11-17(21)16-18(23-10-13-3-4-14-15(9-13)28-8-7-27-14)24-20(25-19(16)29-11)26-6-5-22-12(26)2/h3-6,9H,7-8,10H2,1-2H3,(H,23,24,25)
InChIKeyZKEKRRVTFYIOBV-UHFFFAOYSA-N
MW427.92 g/mol
LogP4.53
Rot. Bonds4

About 5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-2-(2-methylimidazol-1-yl)thieno[2,3-d]pyrimidin-4-amine

5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-2-(2-methylimidazol-1-yl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 18460117) has the molecular formula C20H18ClN5O2S and a molecular weight of 427.92 g/mol. Its IUPAC name is 5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-2-(2-methylimidazol-1-yl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-2-(2-methylimidazol-1-yl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID18460117
Molecular FormulaC20H18ClN5O2S
Molecular Weight427.92 g/mol
Exact Mass427.09
IUPAC Name5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-2-(2-methylimidazol-1-yl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(-n3ccnc3C)nc(NCc3ccc4c(c3)OCCO4)c2c1Cl
InChIInChI=1S/C20H18ClN5O2S/c1-11-17(21)16-18(23-10-13-3-4-14-15(9-13)28-8-7-27-14)24-20(25-19(16)29-11)26-6-5-22-12(26)2/h3-6,9H,7-8,10H2,1-2H3,(H,23,24,25)
InChIKeyZKEKRRVTFYIOBV-UHFFFAOYSA-N
XLogP4.53
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.92
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-2-(2-methylimidazol-1-yl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-2-(2-methylimidazol-1-yl)thieno[2,3-d]pyrimidin-4-amine (CID 18460117) is 5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-2-(2-methylimidazol-1-yl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-2-(2-methylimidazol-1-yl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-2-(2-methylimidazol-1-yl)thieno[2,3-d]pyrimidin-4-amine is Cc1sc2nc(-n3ccnc3C)nc(NCc3ccc4c(c3)OCCO4)c2c1Cl.
What is the InChIKey of 5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-2-(2-methylimidazol-1-yl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is ZKEKRRVTFYIOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O2S/c1-11-17(21)16-18(23-10-13-3-4-14-15(9-13)28-8-7-27-14)24-20(25-19(16)29-11)26-6-5-22-12(26)2/h3-6,9H,7-8,10H2,1-2H3,(H,23,24,25).
What are the key properties of 5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-2-(2-methylimidazol-1-yl)thieno[2,3-d]pyrimidin-4-amine?
5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-2-(2-methylimidazol-1-yl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 427.92 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-methyl-2-(2-methylimidazol-1-yl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18460117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).