5-methyl-4-[(1-methylpyrrolidin-2-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylic acid

C14H18N4O2S — CID 106019702

IUPAC5-methyl-4-[(1-methylpyrrolidin-2-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncnc(NCC3CCCN3C)c12
InChIInChI=1S/C14H18N4O2S/c1-8-10-12(15-6-9-4-3-5-18(9)2)16-7-17-13(10)21-11(8)14(19)20/h7,9H,3-6H2,1-2H3,(H,19,20)(H,15,16,17)
InChIKeyFIXXCFKHVQUVIB-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.20
Rot. Bonds4

About 5-methyl-4-[(1-methylpyrrolidin-2-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylic acid

5-methyl-4-[(1-methylpyrrolidin-2-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 106019702) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 5-methyl-4-[(1-methylpyrrolidin-2-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[(1-methylpyrrolidin-2-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID106019702
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name5-methyl-4-[(1-methylpyrrolidin-2-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncnc(NCC3CCCN3C)c12
InChIInChI=1S/C14H18N4O2S/c1-8-10-12(15-6-9-4-3-5-18(9)2)16-7-17-13(10)21-11(8)14(19)20/h7,9H,3-6H2,1-2H3,(H,19,20)(H,15,16,17)
InChIKeyFIXXCFKHVQUVIB-UHFFFAOYSA-N
XLogP2.20
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(1-methylpyrrolidin-2-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 5-methyl-4-[(1-methylpyrrolidin-2-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 106019702) is 5-methyl-4-[(1-methylpyrrolidin-2-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[(1-methylpyrrolidin-2-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 5-methyl-4-[(1-methylpyrrolidin-2-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2ncnc(NCC3CCCN3C)c12.
What is the InChIKey of 5-methyl-4-[(1-methylpyrrolidin-2-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is FIXXCFKHVQUVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-8-10-12(15-6-9-4-3-5-18(9)2)16-7-17-13(10)21-11(8)14(19)20/h7,9H,3-6H2,1-2H3,(H,19,20)(H,15,16,17).
What are the key properties of 5-methyl-4-[(1-methylpyrrolidin-2-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylic acid?
5-methyl-4-[(1-methylpyrrolidin-2-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 306.39 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(1-methylpyrrolidin-2-yl)methylamino]thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 106019702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).