4-[[4-(dimethylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl]amino]butanoic acid

C15H20N4O3S — CID 82033181

IUPAC4-[[4-(dimethylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl]amino]butanoic acid
SMILESCc1nc(N(C)C)c2c(C)c(C(=O)NCCCC(=O)O)sc2n1
InChIInChI=1S/C15H20N4O3S/c1-8-11-13(19(3)4)17-9(2)18-15(11)23-12(8)14(22)16-7-5-6-10(20)21/h5-7H2,1-4H3,(H,16,22)(H,20,21)
InChIKeyQJKHDUBYAXDDHP-UHFFFAOYSA-N
MW336.42 g/mol
LogP1.97
Rot. Bonds6

About 4-[[4-(dimethylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl]amino]butanoic acid

4-[[4-(dimethylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl]amino]butanoic acid (PubChem CID 82033181) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(dimethylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl]amino]butanoic acid
PubChem CID82033181
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC Name4-[[4-(dimethylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl]amino]butanoic acid
SMILESCc1nc(N(C)C)c2c(C)c(C(=O)NCCCC(=O)O)sc2n1
InChIInChI=1S/C15H20N4O3S/c1-8-11-13(19(3)4)17-9(2)18-15(11)23-12(8)14(22)16-7-5-6-10(20)21/h5-7H2,1-4H3,(H,16,22)(H,20,21)
InChIKeyQJKHDUBYAXDDHP-UHFFFAOYSA-N
XLogP1.97
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(6-ethoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]propanoic acid
CID 122059527
N-[3-[4-(dimethylamino)phenyl]propyl]-2,4,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 37271657
N-[4-(diethylamino)-4-oxobutyl]-3,4,6-trimethylthieno[2,3-b]pyridine-2-carboxamide
CID 60513491
N-butyl-2,5-dimethyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 3567886
methyl 4-[2-(dimethylamino)ethyl-methylamino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133356134
3-[(5-methyl-4-oxo-2-propan-2-ylthieno[2,3-d][1,3]oxazine-6-carbonyl)amino]propanoic acid
CID 82033890
N-butyl-2,5-dimethyl-4-morpholin-4-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 126479654
4-(diethylamino)-N-(furan-2-ylmethyl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 15995991
N-(3-methoxypropyl)-2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 126479657
2,5-dimethyl-4-(4-methylpiperazin-4-ium-1-yl)-N-(3-morpholin-4-ium-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 3288500
N-ethyl-N,2,4,5-tetramethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 134063367
propan-2-yl 4-[2-hydroxyethyl(methyl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28847415

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[4-(dimethylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl]amino]butanoic acid (CID 82033181) is 4-[[4-(dimethylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-(dimethylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-(dimethylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl]amino]butanoic acid is Cc1nc(N(C)C)c2c(C)c(C(=O)NCCCC(=O)O)sc2n1.
What is the InChIKey of 4-[[4-(dimethylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl]amino]butanoic acid?
The InChIKey is QJKHDUBYAXDDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S/c1-8-11-13(19(3)4)17-9(2)18-15(11)23-12(8)14(22)16-7-5-6-10(20)21/h5-7H2,1-4H3,(H,16,22)(H,20,21).
What are the key properties of 4-[[4-(dimethylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl]amino]butanoic acid?
4-[[4-(dimethylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl]amino]butanoic acid has a molecular weight of 336.42 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl]amino]butanoic acid is sourced from PubChem (CID 82033181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).