6-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine

C22H18ClN3O2S — CID 167950243

IUPAC6-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine
SMILESClc1ccc(-c2cc3ncnc(NCCc4ccc5c(c4)OCCO5)c3s2)cc1
InChIInChI=1S/C22H18ClN3O2S/c23-16-4-2-15(3-5-16)20-12-17-21(29-20)22(26-13-25-17)24-8-7-14-1-6-18-19(11-14)28-10-9-27-18/h1-6,11-13H,7-10H2,(H,24,25,26)
InChIKeyZUCZOAAGFUBBAN-UHFFFAOYSA-N
MW423.93 g/mol
LogP5.44
Rot. Bonds5

About 6-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine

6-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 167950243) has the molecular formula C22H18ClN3O2S and a molecular weight of 423.93 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine
PubChem CID167950243
Molecular FormulaC22H18ClN3O2S
Molecular Weight423.93 g/mol
Exact Mass423.08
IUPAC Name6-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine
SMILESClc1ccc(-c2cc3ncnc(NCCc4ccc5c(c4)OCCO5)c3s2)cc1
InChIInChI=1S/C22H18ClN3O2S/c23-16-4-2-15(3-5-16)20-12-17-21(29-20)22(26-13-25-17)24-8-7-14-1-6-18-19(11-14)28-10-9-27-18/h1-6,11-13H,7-10H2,(H,24,25,26)
InChIKeyZUCZOAAGFUBBAN-UHFFFAOYSA-N
XLogP5.44
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.93
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-4-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrimidine-4,5-diamine
CID 63023407
4-[[[6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]methyl]oxan-4-ol
CID 133299493
5-[4-(1,3-benzodioxol-5-ylmethylamino)thieno[3,2-d]pyrimidin-6-yl]-2-fluorobenzonitrile
CID 25166380
N-(1,3-benzodioxol-5-ylmethyl)-6-(3-propan-2-ylphenyl)thieno[3,2-d]pyrimidin-4-amine
CID 25166186
6-(4-chlorophenyl)-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]thieno[3,2-d]pyrimidin-4-amine
CID 133344290
1-[3-[[6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 9104532
N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4,5-trimethoxyphenyl)thieno[3,2-d]pyrimidin-4-amine
CID 25166185
3,6-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2,4-triazin-5-amine
CID 81037315
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-methylpyrimidin-4-amine;hydrochloride
CID 74220633
5-chloro-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1H-pyrimidin-6-one
CID 136973683
3-[4-[2-(4-hydroxyphenyl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]benzoic acid
CID 25164206
6-(4-chlorophenyl)-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrimidin-4-amine
CID 133293089

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 6-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine (CID 167950243) is 6-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 6-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 6-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine is Clc1ccc(-c2cc3ncnc(NCCc4ccc5c(c4)OCCO5)c3s2)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is ZUCZOAAGFUBBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2S/c23-16-4-2-15(3-5-16)20-12-17-21(29-20)22(26-13-25-17)24-8-7-14-1-6-18-19(11-14)28-10-9-27-18/h1-6,11-13H,7-10H2,(H,24,25,26).
What are the key properties of 6-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine?
6-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 423.93 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 167950243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).