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

C18H14ClN5O2S — CID 18460008

IUPAC6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-imidazol-1-ylthieno[2,3-d]pyrimidin-4-amine
SMILESClc1cc2c(NCc3ccc4c(c3)OCCO4)nc(-n3ccnc3)nc2s1
InChIInChI=1S/C18H14ClN5O2S/c19-15-8-12-16(22-18(23-17(12)27-15)24-4-3-20-10-24)21-9-11-1-2-13-14(7-11)26-6-5-25-13/h1-4,7-8,10H,5-6,9H2,(H,21,22,23)
InChIKeyDDLAVORVCBBSLV-UHFFFAOYSA-N
MW399.86 g/mol
LogP3.91
Rot. Bonds4

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

6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-imidazol-1-ylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 18460008) has the molecular formula C18H14ClN5O2S and a molecular weight of 399.86 g/mol. Its IUPAC name is 6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-imidazol-1-ylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-imidazol-1-ylthieno[2,3-d]pyrimidin-4-amine
PubChem CID18460008
Molecular FormulaC18H14ClN5O2S
Molecular Weight399.86 g/mol
Exact Mass399.06
IUPAC Name6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-imidazol-1-ylthieno[2,3-d]pyrimidin-4-amine
SMILESClc1cc2c(NCc3ccc4c(c3)OCCO4)nc(-n3ccnc3)nc2s1
InChIInChI=1S/C18H14ClN5O2S/c19-15-8-12-16(22-18(23-17(12)27-15)24-4-3-20-10-24)21-9-11-1-2-13-14(7-11)26-6-5-25-13/h1-4,7-8,10H,5-6,9H2,(H,21,22,23)
InChIKeyDDLAVORVCBBSLV-UHFFFAOYSA-N
XLogP3.91
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-imidazol-1-ylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-imidazol-1-ylthieno[2,3-d]pyrimidin-4-amine (CID 18460008) is 6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-imidazol-1-ylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-imidazol-1-ylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-imidazol-1-ylthieno[2,3-d]pyrimidin-4-amine is Clc1cc2c(NCc3ccc4c(c3)OCCO4)nc(-n3ccnc3)nc2s1.
What is the InChIKey of 6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-imidazol-1-ylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is DDLAVORVCBBSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O2S/c19-15-8-12-16(22-18(23-17(12)27-15)24-4-3-20-10-24)21-9-11-1-2-13-14(7-11)26-6-5-25-13/h1-4,7-8,10H,5-6,9H2,(H,21,22,23).
What are the key properties of 6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-imidazol-1-ylthieno[2,3-d]pyrimidin-4-amine?
6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-imidazol-1-ylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 399.86 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-imidazol-1-ylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18460008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).