4-[[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid

C17H17N3O2S — CID 28844051

IUPAC4-[[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid
SMILESCc1nc(NCc2ccc(C(=O)O)cc2)c2c(C)c(C)sc2n1
InChIInChI=1S/C17H17N3O2S/c1-9-10(2)23-16-14(9)15(19-11(3)20-16)18-8-12-4-6-13(7-5-12)17(21)22/h4-7H,8H2,1-3H3,(H,21,22)(H,18,19,20)
InChIKeyXGJWYXULROLVAV-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.93
Rot. Bonds4

About 4-[[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid

4-[[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid (PubChem CID 28844051) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 4-[[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid
PubChem CID28844051
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name4-[[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid
SMILESCc1nc(NCc2ccc(C(=O)O)cc2)c2c(C)c(C)sc2n1
InChIInChI=1S/C17H17N3O2S/c1-9-10(2)23-16-14(9)15(19-11(3)20-16)18-8-12-4-6-13(7-5-12)17(21)22/h4-7H,8H2,1-3H3,(H,21,22)(H,18,19,20)
InChIKeyXGJWYXULROLVAV-UHFFFAOYSA-N
XLogP3.93
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid with MolForge

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Related Compounds

methyl 2-[4-(benzylamino)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]acetate
CID 4549818
2-chloro-N-[(4-fluorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 18460355
N-(2,6-dimethylphenyl)-2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]acetamide
CID 9195720
N-[2-(4-fluorophenyl)ethyl]-2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]acetamide
CID 9402936
N,N-dimethyl-4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 9184743
N-[(2-methoxyphenyl)methyl]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-amine
CID 9283471
1-piperidin-1-yl-2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethanone
CID 39082060
2-benzyl-N-[(4-methoxyphenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 91964672
N-benzyl-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9211564
(4-chlorophenyl)methyl-[[4-[(4-chlorophenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium
CID 2125578
4-[(2,6-dimethyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
CID 28854062
(2S)-3-methyl-2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid
CID 7456431

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid (CID 28844051) is 4-[[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid is Cc1nc(NCc2ccc(C(=O)O)cc2)c2c(C)c(C)sc2n1.
What is the InChIKey of 4-[[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid?
The InChIKey is XGJWYXULROLVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-9-10(2)23-16-14(9)15(19-11(3)20-16)18-8-12-4-6-13(7-5-12)17(21)22/h4-7H,8H2,1-3H3,(H,21,22)(H,18,19,20).
What are the key properties of 4-[[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid?
4-[[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid has a molecular weight of 327.41 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 28844051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).