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

C19H16ClN5O2S — CID 18460367

IUPAC5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-imidazol-1-yl-6-methylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(-n3ccnc3)nc(NCc3ccc4c(c3)OCCO4)c2c1Cl
InChIInChI=1S/C19H16ClN5O2S/c1-11-16(20)15-17(23-19(24-18(15)28-11)25-5-4-21-10-25)22-9-12-2-3-13-14(8-12)27-7-6-26-13/h2-5,8,10H,6-7,9H2,1H3,(H,22,23,24)
InChIKeyDJAWNMIGRUOPEJ-UHFFFAOYSA-N
MW413.89 g/mol
LogP4.22
Rot. Bonds4

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

5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-imidazol-1-yl-6-methylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 18460367) has the molecular formula C19H16ClN5O2S and a molecular weight of 413.89 g/mol. Its IUPAC name is 5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-imidazol-1-yl-6-methylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-imidazol-1-yl-6-methylthieno[2,3-d]pyrimidin-4-amine
PubChem CID18460367
Molecular FormulaC19H16ClN5O2S
Molecular Weight413.89 g/mol
Exact Mass413.07
IUPAC Name5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-imidazol-1-yl-6-methylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(-n3ccnc3)nc(NCc3ccc4c(c3)OCCO4)c2c1Cl
InChIInChI=1S/C19H16ClN5O2S/c1-11-16(20)15-17(23-19(24-18(15)28-11)25-5-4-21-10-25)22-9-12-2-3-13-14(8-12)27-7-6-26-13/h2-5,8,10H,6-7,9H2,1H3,(H,22,23,24)
InChIKeyDJAWNMIGRUOPEJ-UHFFFAOYSA-N
XLogP4.22
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 54.22
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)-2-imidazol-1-yl-6-methylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-imidazol-1-yl-6-methylthieno[2,3-d]pyrimidin-4-amine (CID 18460367) is 5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-imidazol-1-yl-6-methylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-imidazol-1-yl-6-methylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-imidazol-1-yl-6-methylthieno[2,3-d]pyrimidin-4-amine is Cc1sc2nc(-n3ccnc3)nc(NCc3ccc4c(c3)OCCO4)c2c1Cl.
What is the InChIKey of 5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-imidazol-1-yl-6-methylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is DJAWNMIGRUOPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O2S/c1-11-16(20)15-17(23-19(24-18(15)28-11)25-5-4-21-10-25)22-9-12-2-3-13-14(8-12)27-7-6-26-13/h2-5,8,10H,6-7,9H2,1H3,(H,22,23,24).
What are the key properties of 5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-imidazol-1-yl-6-methylthieno[2,3-d]pyrimidin-4-amine?
5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-imidazol-1-yl-6-methylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 413.89 g/mol, XLogP of 4.22, 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)-2-imidazol-1-yl-6-methylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18460367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).