2-methylpropyl 4-(4-hydroxyanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

C19H21N3O3S — CID 28853426

IUPAC2-methylpropyl 4-(4-hydroxyanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1nc(Nc2ccc(O)cc2)c2c(C)c(C(=O)OCC(C)C)sc2n1
InChIInChI=1S/C19H21N3O3S/c1-10(2)9-25-19(24)16-11(3)15-17(20-12(4)21-18(15)26-16)22-13-5-7-14(23)8-6-13/h5-8,10,23H,9H2,1-4H3,(H,20,21,22)
InChIKeyRJTGTDTXDBADJU-UHFFFAOYSA-N
MW371.46 g/mol
LogP4.57
Rot. Bonds5

About 2-methylpropyl 4-(4-hydroxyanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

2-methylpropyl 4-(4-hydroxyanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 28853426) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-methylpropyl 4-(4-hydroxyanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-(4-hydroxyanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID28853426
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name2-methylpropyl 4-(4-hydroxyanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1nc(Nc2ccc(O)cc2)c2c(C)c(C(=O)OCC(C)C)sc2n1
InChIInChI=1S/C19H21N3O3S/c1-10(2)9-25-19(24)16-11(3)15-17(20-12(4)21-18(15)26-16)22-13-5-7-14(23)8-6-13/h5-8,10,23H,9H2,1-4H3,(H,20,21,22)
InChIKeyRJTGTDTXDBADJU-UHFFFAOYSA-N
XLogP4.57
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl 4-(4-aminoanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28850087
2-methylpropyl 4-(4-butoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 20998767
4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]phenol
CID 28851372
ethyl 4-(1,3-benzodioxol-5-ylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 40626119
4-(4-bromoanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28856079
ethyl 4-(2-hydroxypropylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4963425
methyl 2,5-dimethyl-4-[(1-methylpyrazol-4-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 47054742
ethyl 2,5-dimethyl-4-(1-methylsulfanylpropan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 133311940
ethyl 4-[[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 96533879
2-[(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 122058347
benzyl 4-(4-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009742
methyl 2,5-dimethyl-4-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 133388152

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(4-hydroxyanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 2-methylpropyl 4-(4-hydroxyanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (CID 28853426) is 2-methylpropyl 4-(4-hydroxyanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-(4-hydroxyanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 2-methylpropyl 4-(4-hydroxyanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is Cc1nc(Nc2ccc(O)cc2)c2c(C)c(C(=O)OCC(C)C)sc2n1.
What is the InChIKey of 2-methylpropyl 4-(4-hydroxyanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is RJTGTDTXDBADJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-10(2)9-25-19(24)16-11(3)15-17(20-12(4)21-18(15)26-16)22-13-5-7-14(23)8-6-13/h5-8,10,23H,9H2,1-4H3,(H,20,21,22).
What are the key properties of 2-methylpropyl 4-(4-hydroxyanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
2-methylpropyl 4-(4-hydroxyanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 371.46 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(4-hydroxyanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 28853426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).