5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride

C20H15BrClN3O2S — CID 44635970

IUPAC5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride
SMILESBrc1ccc(-c2csc3ncnc(Nc4ccc5c(c4)OCCO5)c23)cc1.Cl
InChIInChI=1S/C20H14BrN3O2S.ClH/c21-13-3-1-12(2-4-13)15-10-27-20-18(15)19(22-11-23-20)24-14-5-6-16-17(9-14)26-8-7-25-16;/h1-6,9-11H,7-8H2,(H,22,23,24);1H
InChIKeyXOJBZOUPNHKLPB-UHFFFAOYSA-N
MW476.78 g/mol
LogP6.06
Rot. Bonds3

About 5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride

5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride (PubChem CID 44635970) has the molecular formula C20H15BrClN3O2S and a molecular weight of 476.78 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound Name5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride
PubChem CID44635970
Molecular FormulaC20H15BrClN3O2S
Molecular Weight476.78 g/mol
Exact Mass474.98
IUPAC Name5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride
SMILESBrc1ccc(-c2csc3ncnc(Nc4ccc5c(c4)OCCO5)c23)cc1.Cl
InChIInChI=1S/C20H14BrN3O2S.ClH/c21-13-3-1-12(2-4-13)15-10-27-20-18(15)19(22-11-23-20)24-14-5-6-16-17(9-14)26-8-7-25-16;/h1-6,9-11H,7-8H2,(H,22,23,24);1H
InChIKeyXOJBZOUPNHKLPB-UHFFFAOYSA-N
XLogP6.06
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.78
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21010031
5-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-amine
CID 2241086
N-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21010045
5-(4-bromophenyl)-N-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21011309
5-(4-bromophenyl)-N-(4-butoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21012536
N-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2123602
4-N-(5-bromo-2-pyridinyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,5,6-triamine
CID 19146453
5-(4-chlorophenyl)-N-(3,5-dimethylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 3820162
N-(3-chloro-4-fluorophenyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 7574829
N-(3,4-dimethoxyphenyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 7636536
N-(3-chloro-4-methoxyphenyl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 20964581
5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1,3-dihydrobenzimidazol-2-one
CID 9332987

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride?
The IUPAC name of 5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride (CID 44635970) is 5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for 5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride?
The canonical SMILES for 5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride is Brc1ccc(-c2csc3ncnc(Nc4ccc5c(c4)OCCO5)c23)cc1.Cl.
What is the InChIKey of 5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride?
The InChIKey is XOJBZOUPNHKLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN3O2S.ClH/c21-13-3-1-12(2-4-13)15-10-27-20-18(15)19(22-11-23-20)24-14-5-6-16-17(9-14)26-8-7-25-16;/h1-6,9-11H,7-8H2,(H,22,23,24);1H.
What are the key properties of 5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride?
5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 476.78 g/mol, XLogP of 6.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 44635970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).