2-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-hydroxybutanoic acid

C19H21N3O3S — CID 91964721

IUPAC2-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-hydroxybutanoic acid
SMILESCc1sc2nc(Cc3ccccc3)nc(NC(C(=O)O)C(C)O)c2c1C
InChIInChI=1S/C19H21N3O3S/c1-10-12(3)26-18-15(10)17(22-16(11(2)23)19(24)25)20-14(21-18)9-13-7-5-4-6-8-13/h4-8,11,16,23H,9H2,1-3H3,(H,24,25)(H,20,21,22)
InChIKeyYSHLIIWJDAPHEJ-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.14
Rot. Bonds6

About 2-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-hydroxybutanoic acid

2-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-hydroxybutanoic acid (PubChem CID 91964721) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-hydroxybutanoic acid
PubChem CID91964721
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name2-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-hydroxybutanoic acid
SMILESCc1sc2nc(Cc3ccccc3)nc(NC(C(=O)O)C(C)O)c2c1C
InChIInChI=1S/C19H21N3O3S/c1-10-12(3)26-18-15(10)17(22-16(11(2)23)19(24)25)20-14(21-18)9-13-7-5-4-6-8-13/h4-8,11,16,23H,9H2,1-3H3,(H,24,25)(H,20,21,22)
InChIKeyYSHLIIWJDAPHEJ-UHFFFAOYSA-N
XLogP3.14
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-benzyl-5,6-dimethyl-N-propan-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 91964645
4-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid
CID 91964726
2-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanoic acid
CID 91965606
6-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoic acid
CID 91964727
2-benzyl-N-(4-bromophenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 91964603
2-benzyl-5,6-dimethyl-N-prop-2-enylthieno[2,3-d]pyrimidin-4-amine
CID 91964684
2-benzyl-N-cyclopentyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 91964687
(2S)-3-methyl-2-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid
CID 7456431
N-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine
CID 91964658
2-benzyl-N-[(4-methoxyphenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 91964672
2-benzyl-N-(2,5-dimethylphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 91964637
2-benzyl-5,6-dimethyl-N-(thiophen-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 91964664

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-hydroxybutanoic acid (CID 91964721) is 2-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-hydroxybutanoic acid is Cc1sc2nc(Cc3ccccc3)nc(NC(C(=O)O)C(C)O)c2c1C.
What is the InChIKey of 2-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-hydroxybutanoic acid?
The InChIKey is YSHLIIWJDAPHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-10-12(3)26-18-15(10)17(22-16(11(2)23)19(24)25)20-14(21-18)9-13-7-5-4-6-8-13/h4-8,11,16,23H,9H2,1-3H3,(H,24,25)(H,20,21,22).
What are the key properties of 2-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-hydroxybutanoic acid?
2-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-hydroxybutanoic acid has a molecular weight of 371.46 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 91964721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).