1-[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylic acid

C17H22N4O4S — CID 110498204

IUPAC1-[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylic acid
SMILESCc1c(C(=O)N2CCC(C(=O)O)CC2)sc2nc(CN(C)C)[nH]c(=O)c12
InChIInChI=1S/C17H22N4O4S/c1-9-12-14(22)18-11(8-20(2)3)19-15(12)26-13(9)16(23)21-6-4-10(5-7-21)17(24)25/h10H,4-8H2,1-3H3,(H,24,25)(H,18,19,22)
InChIKeyWSDAJFALBIUIRX-UHFFFAOYSA-N
MW378.45 g/mol
LogP1.29
Rot. Bonds4

About 1-[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylic acid

1-[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylic acid (PubChem CID 110498204) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is 1-[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylic acid
PubChem CID110498204
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name1-[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylic acid
SMILESCc1c(C(=O)N2CCC(C(=O)O)CC2)sc2nc(CN(C)C)[nH]c(=O)c12
InChIInChI=1S/C17H22N4O4S/c1-9-12-14(22)18-11(8-20(2)3)19-15(12)26-13(9)16(23)21-6-4-10(5-7-21)17(24)25/h10H,4-8H2,1-3H3,(H,24,25)(H,18,19,22)
InChIKeyWSDAJFALBIUIRX-UHFFFAOYSA-N
XLogP1.29
TPSA106.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

2-[(dimethylamino)methyl]-6-(3,5-dimethylpiperidine-1-carbonyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 110498202
2-[(dimethylamino)methyl]-5-methyl-6-[4-(3-methylphenyl)piperazine-1-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 110498198
tert-butyl 4-[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]-1,4-diazepane-1-carboxylate
CID 110498255
1-(2,3,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carboxylic acid
CID 39081281
2-[[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]amino]acetic acid
CID 110496653
2-benzyl-5-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 24625264
2-[[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]amino]butanedioic acid
CID 110496717
2-[(dimethylamino)methyl]-5-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110502938
2-[(dimethylamino)methyl]-N-ethyl-N-(2-hydroxyethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110498230
N-cyclopentyl-N-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]cyclobutanecarboxamide
CID 1453285
6-acetyl-5-methyl-2-[(2-methylpiperidin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 24714818
methyl 2-[[cycloheptyl(methyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 16577817

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylic acid (CID 110498204) is 1-[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylic acid is Cc1c(C(=O)N2CCC(C(=O)O)CC2)sc2nc(CN(C)C)[nH]c(=O)c12.
What is the InChIKey of 1-[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylic acid?
The InChIKey is WSDAJFALBIUIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-9-12-14(22)18-11(8-20(2)3)19-15(12)26-13(9)16(23)21-6-4-10(5-7-21)17(24)25/h10H,4-8H2,1-3H3,(H,24,25)(H,18,19,22).
What are the key properties of 1-[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylic acid?
1-[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 378.45 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 110498204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).