ethyl 4-(tert-butylamino)-2-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C14H18ClN3O2S — CID 82066692

IUPACethyl 4-(tert-butylamino)-2-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(Cl)nc(NC(C)(C)C)c2c1C
InChIInChI=1S/C14H18ClN3O2S/c1-6-20-12(19)9-7(2)8-10(18-14(3,4)5)16-13(15)17-11(8)21-9/h6H2,1-5H3,(H,16,17,18)
InChIKeyMQZDDXZVJVWRDI-UHFFFAOYSA-N
MW327.84 g/mol
LogP4.04
Rot. Bonds3

About ethyl 4-(tert-butylamino)-2-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-(tert-butylamino)-2-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 82066692) has the molecular formula C14H18ClN3O2S and a molecular weight of 327.84 g/mol. Its IUPAC name is ethyl 4-(tert-butylamino)-2-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(tert-butylamino)-2-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID82066692
Molecular FormulaC14H18ClN3O2S
Molecular Weight327.84 g/mol
Exact Mass327.08
IUPAC Nameethyl 4-(tert-butylamino)-2-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(Cl)nc(NC(C)(C)C)c2c1C
InChIInChI=1S/C14H18ClN3O2S/c1-6-20-12(19)9-7(2)8-10(18-14(3,4)5)16-13(15)17-11(8)21-9/h6H2,1-5H3,(H,16,17,18)
InChIKeyMQZDDXZVJVWRDI-UHFFFAOYSA-N
XLogP4.04
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-chloro-4-(2-methoxyethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 82066698
propyl 2-chloro-5-methyl-4-(2-methylpropylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 82066547
2-methoxyethyl 4-(2-aminoethylamino)-2-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 82065587
ethyl 4-[[2-(tert-butylamino)-2-oxoethyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 17393383
propan-2-yl 2-chloro-5-methyl-4-(2-methylpropylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 82066346
ethyl 4-(2-hydroxypropylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4963425
ethyl 4-[(2-ethoxy-2-oxoethyl)amino]-2-(2-methoxy-2-oxoethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 6615492
ethyl 2,5-dimethyl-4-(3-methylsulfonylpropylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 47069019
ethyl 5-methyl-4-(propylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2239201
ethyl 4-(cyclopentylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4963424
4-[(6-ethoxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-4-methylpentanoic acid
CID 122059199
ethyl 2,5-dimethyl-4-(1-methylsulfanylpropan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 133311940

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(tert-butylamino)-2-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-(tert-butylamino)-2-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 82066692) is ethyl 4-(tert-butylamino)-2-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-(tert-butylamino)-2-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-(tert-butylamino)-2-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(Cl)nc(NC(C)(C)C)c2c1C.
What is the InChIKey of ethyl 4-(tert-butylamino)-2-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is MQZDDXZVJVWRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2S/c1-6-20-12(19)9-7(2)8-10(18-14(3,4)5)16-13(15)17-11(8)21-9/h6H2,1-5H3,(H,16,17,18).
What are the key properties of ethyl 4-(tert-butylamino)-2-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-(tert-butylamino)-2-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 327.84 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(tert-butylamino)-2-chloro-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 82066692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).