ethyl 5-methyl-4-[(2-methylpyrimidin-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylate

C16H17N5O2S — CID 51086961

IUPACethyl 5-methyl-4-[(2-methylpyrimidin-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(NCc3ccnc(C)n3)c2c1C
InChIInChI=1S/C16H17N5O2S/c1-4-23-16(22)13-9(2)12-14(19-8-20-15(12)24-13)18-7-11-5-6-17-10(3)21-11/h5-6,8H,4,7H2,1-3H3,(H,18,19,20)
InChIKeyFOMFUMWWCNOGGJ-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.89
Rot. Bonds5

About ethyl 5-methyl-4-[(2-methylpyrimidin-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 5-methyl-4-[(2-methylpyrimidin-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 51086961) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is ethyl 5-methyl-4-[(2-methylpyrimidin-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-[(2-methylpyrimidin-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID51086961
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Nameethyl 5-methyl-4-[(2-methylpyrimidin-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(NCc3ccnc(C)n3)c2c1C
InChIInChI=1S/C16H17N5O2S/c1-4-23-16(22)13-9(2)12-14(19-8-20-15(12)24-13)18-7-11-5-6-17-10(3)21-11/h5-6,8H,4,7H2,1-3H3,(H,18,19,20)
InChIKeyFOMFUMWWCNOGGJ-UHFFFAOYSA-N
XLogP2.89
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-[(2-methylpyrimidin-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-4-[(2-methylpyrimidin-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylate (CID 51086961) is ethyl 5-methyl-4-[(2-methylpyrimidin-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-[(2-methylpyrimidin-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-[(2-methylpyrimidin-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncnc(NCc3ccnc(C)n3)c2c1C.
What is the InChIKey of ethyl 5-methyl-4-[(2-methylpyrimidin-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is FOMFUMWWCNOGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S/c1-4-23-16(22)13-9(2)12-14(19-8-20-15(12)24-13)18-7-11-5-6-17-10(3)21-11/h5-6,8H,4,7H2,1-3H3,(H,18,19,20).
What are the key properties of ethyl 5-methyl-4-[(2-methylpyrimidin-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-methyl-4-[(2-methylpyrimidin-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 343.41 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-[(2-methylpyrimidin-4-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 51086961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).