methyl 2,5-dimethyl-4-(pyridin-3-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate

C16H16N4O2S — CID 8892327

IUPACmethyl 2,5-dimethyl-4-(pyridin-3-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(C)nc(NCc3cccnc3)c2c1C
InChIInChI=1S/C16H16N4O2S/c1-9-12-14(18-8-11-5-4-6-17-7-11)19-10(2)20-15(12)23-13(9)16(21)22-3/h4-7H,8H2,1-3H3,(H,18,19,20)
InChIKeyIXKDGMMHPLZPOF-UHFFFAOYSA-N
MW328.40 g/mol
LogP3.10
Rot. Bonds4

About methyl 2,5-dimethyl-4-(pyridin-3-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate

methyl 2,5-dimethyl-4-(pyridin-3-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 8892327) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is methyl 2,5-dimethyl-4-(pyridin-3-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dimethyl-4-(pyridin-3-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID8892327
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Namemethyl 2,5-dimethyl-4-(pyridin-3-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(C)nc(NCc3cccnc3)c2c1C
InChIInChI=1S/C16H16N4O2S/c1-9-12-14(18-8-11-5-4-6-17-7-11)19-10(2)20-15(12)23-13(9)16(21)22-3/h4-7H,8H2,1-3H3,(H,18,19,20)
InChIKeyIXKDGMMHPLZPOF-UHFFFAOYSA-N
XLogP3.10
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dimethyl-4-(pyridin-3-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 2,5-dimethyl-4-(pyridin-3-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate (CID 8892327) is methyl 2,5-dimethyl-4-(pyridin-3-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2,5-dimethyl-4-(pyridin-3-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 2,5-dimethyl-4-(pyridin-3-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2nc(C)nc(NCc3cccnc3)c2c1C.
What is the InChIKey of methyl 2,5-dimethyl-4-(pyridin-3-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is IXKDGMMHPLZPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-9-12-14(18-8-11-5-4-6-17-7-11)19-10(2)20-15(12)23-13(9)16(21)22-3/h4-7H,8H2,1-3H3,(H,18,19,20).
What are the key properties of methyl 2,5-dimethyl-4-(pyridin-3-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate?
methyl 2,5-dimethyl-4-(pyridin-3-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 328.40 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dimethyl-4-(pyridin-3-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 8892327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).