ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C18H18FN3O2S — CID 134032211

IUPACethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(NCc3ccc(C)c(F)c3)c2c1C
InChIInChI=1S/C18H18FN3O2S/c1-4-24-18(23)15-11(3)14-16(21-9-22-17(14)25-15)20-8-12-6-5-10(2)13(19)7-12/h5-7,9H,4,8H2,1-3H3,(H,20,21,22)
InChIKeyCEJQUJRRKCDIDQ-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.24
Rot. Bonds5

About ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 134032211) has the molecular formula C18H18FN3O2S and a molecular weight of 359.43 g/mol. Its IUPAC name is ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID134032211
Molecular FormulaC18H18FN3O2S
Molecular Weight359.43 g/mol
Exact Mass359.11
IUPAC Nameethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(NCc3ccc(C)c(F)c3)c2c1C
InChIInChI=1S/C18H18FN3O2S/c1-4-24-18(23)15-11(3)14-16(21-9-22-17(14)25-15)20-8-12-6-5-10(2)13(19)7-12/h5-7,9H,4,8H2,1-3H3,(H,20,21,22)
InChIKeyCEJQUJRRKCDIDQ-UHFFFAOYSA-N
XLogP4.24
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-methyl-4-(propylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2239201
ethyl 5-methyl-4-(2-phenylethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 733147
ethyl 5-methyl-4-[(2-pyrazol-1-yl-4-pyridinyl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 32805788
ethyl 5-methyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 3507448
ethyl 5-methyl-4-[(2-methylpyrimidin-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 51086961
ethyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 2791806
ethyl 5-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 133392940
ethyl 4-[3-(diethylamino)propylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 2239208
ethyl 5-methyl-4-(3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 757182
ethyl 4-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 24508275
ethyl 4-(4-ethoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 2791805
ethyl 4-(2-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21011468

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 134032211) is ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncnc(NCc3ccc(C)c(F)c3)c2c1C.
What is the InChIKey of ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is CEJQUJRRKCDIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2S/c1-4-24-18(23)15-11(3)14-16(21-9-22-17(14)25-15)20-8-12-6-5-10(2)13(19)7-12/h5-7,9H,4,8H2,1-3H3,(H,20,21,22).
What are the key properties of ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 359.43 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 134032211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).