2-methylpropyl 4-(4-aminoanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C18H20N4O2S — CID 28850087

IUPAC2-methylpropyl 4-(4-aminoanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCC(C)C)sc2ncnc(Nc3ccc(N)cc3)c12
InChIInChI=1S/C18H20N4O2S/c1-10(2)8-24-18(23)15-11(3)14-16(20-9-21-17(14)25-15)22-13-6-4-12(19)5-7-13/h4-7,9-10H,8,19H2,1-3H3,(H,20,21,22)
InChIKeyARPFEGLFTDDERB-UHFFFAOYSA-N
MW356.45 g/mol
LogP4.14
Rot. Bonds5

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

2-methylpropyl 4-(4-aminoanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 28850087) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-methylpropyl 4-(4-aminoanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-(4-aminoanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID28850087
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name2-methylpropyl 4-(4-aminoanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCC(C)C)sc2ncnc(Nc3ccc(N)cc3)c12
InChIInChI=1S/C18H20N4O2S/c1-10(2)8-24-18(23)15-11(3)14-16(20-9-21-17(14)25-15)22-13-6-4-12(19)5-7-13/h4-7,9-10H,8,19H2,1-3H3,(H,20,21,22)
InChIKeyARPFEGLFTDDERB-UHFFFAOYSA-N
XLogP4.14
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl 4-(4-butoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 20998767
ethyl 4-(4-ethoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 2791805
ethyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 2791806
ethyl 4-(4-methoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 1193202
2-methylpropyl 5-methyl-4-(2-phenoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 28695603
2-methylpropyl 4-(4-hydroxyanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28853426
2-methoxyethyl 4-anilino-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21012399
4-[[6-(2-methoxyethoxycarbonyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 21012322
propan-2-yl 4-(4-acetylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009514
methyl 4-(4-chloroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 20998710
propan-2-yl 5-methyl-4-(4-propoxycarbonylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 20998724
benzyl 4-(4-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009742

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(4-aminoanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 2-methylpropyl 4-(4-aminoanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 28850087) is 2-methylpropyl 4-(4-aminoanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-(4-aminoanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 2-methylpropyl 4-(4-aminoanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OCC(C)C)sc2ncnc(Nc3ccc(N)cc3)c12.
What is the InChIKey of 2-methylpropyl 4-(4-aminoanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is ARPFEGLFTDDERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-10(2)8-24-18(23)15-11(3)14-16(20-9-21-17(14)25-15)22-13-6-4-12(19)5-7-13/h4-7,9-10H,8,19H2,1-3H3,(H,20,21,22).
What are the key properties of 2-methylpropyl 4-(4-aminoanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
2-methylpropyl 4-(4-aminoanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 356.45 g/mol, XLogP of 4.14, 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-aminoanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 28850087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).