N-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-amine

C21H17N3O2S — CID 21010045

IUPACN-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(-c2csc3ncnc(Nc4ccc5c(c4)OCO5)c23)c(C)c1
InChIInChI=1S/C21H17N3O2S/c1-12-3-5-15(13(2)7-12)16-9-27-21-19(16)20(22-10-23-21)24-14-4-6-17-18(8-14)26-11-25-17/h3-10H,11H2,1-2H3,(H,22,23,24)
InChIKeyMWDNCZUVKZGTLE-UHFFFAOYSA-N
MW375.45 g/mol
LogP5.45
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-amine

N-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 21010045) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID21010045
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(-c2csc3ncnc(Nc4ccc5c(c4)OCO5)c23)c(C)c1
InChIInChI=1S/C21H17N3O2S/c1-12-3-5-15(13(2)7-12)16-9-27-21-19(16)20(22-10-23-21)24-14-4-6-17-18(8-14)26-11-25-17/h3-10H,11H2,1-2H3,(H,22,23,24)
InChIKeyMWDNCZUVKZGTLE-UHFFFAOYSA-N
XLogP5.45
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 55.45
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-(2,4-dimethylphenyl)-N-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21011121
N-[3-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide
CID 21011884
5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635970
5-(3,4-dimethylphenyl)-N-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635988
methyl 4-chloro-3-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 21011918
2-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-ethylsulfonylphenol
CID 21011852
4-N,6-N-bis(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine
CID 22542016
6-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine
CID 22541790
5-(4-bromophenyl)-N-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21011309
N-(4-methylphenyl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-amine
CID 21011783
4-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoic acid
CID 28843725

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-amine (CID 21010045) is N-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-amine is Cc1ccc(-c2csc3ncnc(Nc4ccc5c(c4)OCO5)c23)c(C)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is MWDNCZUVKZGTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S/c1-12-3-5-15(13(2)7-12)16-9-27-21-19(16)20(22-10-23-21)24-14-4-6-17-18(8-14)26-11-25-17/h3-10H,11H2,1-2H3,(H,22,23,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-amine?
N-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 375.45 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 21010045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).