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

C22H27N3O3S — CID 20998767

IUPAC2-methylpropyl 4-(4-butoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCCCOc1ccc(Nc2ncnc3sc(C(=O)OCC(C)C)c(C)c23)cc1
InChIInChI=1S/C22H27N3O3S/c1-5-6-11-27-17-9-7-16(8-10-17)25-20-18-15(4)19(22(26)28-12-14(2)3)29-21(18)24-13-23-20/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,23,24,25)
InChIKeyUQQBMCLGIKFHFF-UHFFFAOYSA-N
MW413.54 g/mol
LogP5.74
Rot. Bonds9

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

2-methylpropyl 4-(4-butoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 20998767) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 2-methylpropyl 4-(4-butoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-(4-butoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID20998767
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name2-methylpropyl 4-(4-butoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCCCOc1ccc(Nc2ncnc3sc(C(=O)OCC(C)C)c(C)c23)cc1
InChIInChI=1S/C22H27N3O3S/c1-5-6-11-27-17-9-7-16(8-10-17)25-20-18-15(4)19(22(26)28-12-14(2)3)29-21(18)24-13-23-20/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,23,24,25)
InChIKeyUQQBMCLGIKFHFF-UHFFFAOYSA-N
XLogP5.74
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.54
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 4-(4-aminoanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28850087
ethyl 4-(4-ethoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 2791805
propan-2-yl 5-methyl-4-(4-propoxycarbonylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 20998724
ethyl 4-(4-methoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 1193202
ethyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 2791806
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
benzyl 4-(4-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009742
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
ethyl 5-methyl-4-(3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 757182
propan-2-yl 4-(4-acetylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009514

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(4-butoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 2-methylpropyl 4-(4-butoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 20998767) is 2-methylpropyl 4-(4-butoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-(4-butoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 2-methylpropyl 4-(4-butoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CCCCOc1ccc(Nc2ncnc3sc(C(=O)OCC(C)C)c(C)c23)cc1.
What is the InChIKey of 2-methylpropyl 4-(4-butoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is UQQBMCLGIKFHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-5-6-11-27-17-9-7-16(8-10-17)25-20-18-15(4)19(22(26)28-12-14(2)3)29-21(18)24-13-23-20/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,23,24,25).
What are the key properties of 2-methylpropyl 4-(4-butoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
2-methylpropyl 4-(4-butoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 413.54 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(4-butoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 20998767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).