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

C13H16N4O4S — CID 110496653

IUPAC2-[[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]amino]acetic acid
SMILESCc1c(C(=O)NCC(=O)O)sc2nc(CN(C)C)[nH]c(=O)c12
InChIInChI=1S/C13H16N4O4S/c1-6-9-11(20)15-7(5-17(2)3)16-13(9)22-10(6)12(21)14-4-8(18)19/h4-5H2,1-3H3,(H,14,21)(H,18,19)(H,15,16,20)
InChIKeyCLPRSFHCQUIVFA-UHFFFAOYSA-N
MW324.36 g/mol
LogP0.17
Rot. Bonds5

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

2-[[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]amino]acetic acid (PubChem CID 110496653) has the molecular formula C13H16N4O4S and a molecular weight of 324.36 g/mol. Its IUPAC name is 2-[[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]amino]acetic acid
PubChem CID110496653
Molecular FormulaC13H16N4O4S
Molecular Weight324.36 g/mol
Exact Mass324.09
IUPAC Name2-[[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]amino]acetic acid
SMILESCc1c(C(=O)NCC(=O)O)sc2nc(CN(C)C)[nH]c(=O)c12
InChIInChI=1S/C13H16N4O4S/c1-6-9-11(20)15-7(5-17(2)3)16-13(9)22-10(6)12(21)14-4-8(18)19/h4-5H2,1-3H3,(H,14,21)(H,18,19)(H,15,16,20)
InChIKeyCLPRSFHCQUIVFA-UHFFFAOYSA-N
XLogP0.17
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]amino]butanedioic acid
CID 110496717
2-[(dimethylamino)methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110496691
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]-5-methyl-N-(5-methyl-1H-pyrazol-3-yl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110500154
N-(3,5-dimethoxyphenyl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110500137
2-[(dimethylamino)methyl]-N-(2-hydroxy-5-methylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110500034
2-[(dimethylamino)methyl]-5-methyl-4-oxo-N-(1,3-thiazol-2-yl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110502934
N-(2-chloro-3-pyridinyl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110500120
2-[(dimethylamino)methyl]-N-ethyl-N-(2-hydroxyethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110498230
1-[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylic acid
CID 110498204
2-[(dimethylamino)methyl]-5-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110503019
ethyl 2-[[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]amino]-5-methylthiophene-3-carboxylate
CID 110503013

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]amino]acetic acid (CID 110496653) is 2-[[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]amino]acetic acid is Cc1c(C(=O)NCC(=O)O)sc2nc(CN(C)C)[nH]c(=O)c12.
What is the InChIKey of 2-[[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]amino]acetic acid?
The InChIKey is CLPRSFHCQUIVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4S/c1-6-9-11(20)15-7(5-17(2)3)16-13(9)22-10(6)12(21)14-4-8(18)19/h4-5H2,1-3H3,(H,14,21)(H,18,19)(H,15,16,20).
What are the key properties of 2-[[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]amino]acetic acid?
2-[[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]amino]acetic acid has a molecular weight of 324.36 g/mol, XLogP of 0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]amino]acetic acid is sourced from PubChem (CID 110496653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).