2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-hydroxybutanoic acid

C12H17N3O5 — CID 43170323

IUPAC2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-hydroxybutanoic acid
SMILESCc1nc(=O)[nH]c(C)c1CC(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C12H17N3O5/c1-5-8(6(2)14-12(20)13-5)4-9(17)15-10(7(3)16)11(18)19/h7,10,16H,4H2,1-3H3,(H,15,17)(H,18,19)(H,13,14,20)
InChIKeyKKMXDWFMRGCNJT-UHFFFAOYSA-N
MW283.28 g/mol
LogP-1.12
Rot. Bonds5

About 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-hydroxybutanoic acid

2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-hydroxybutanoic acid (PubChem CID 43170323) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-hydroxybutanoic acid
PubChem CID43170323
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-hydroxybutanoic acid
SMILESCc1nc(=O)[nH]c(C)c1CC(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C12H17N3O5/c1-5-8(6(2)14-12(20)13-5)4-9(17)15-10(7(3)16)11(18)19/h7,10,16H,4H2,1-3H3,(H,15,17)(H,18,19)(H,13,14,20)
InChIKeyKKMXDWFMRGCNJT-UHFFFAOYSA-N
XLogP-1.12
TPSA132.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-1.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-4-methylpentanoic acid
CID 43353367
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylbutanoic acid
CID 43354098
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]acetic acid
CID 43354544
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]propanoic acid
CID 43355414
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-methylpentanoic acid
CID 43356536
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-hydroxypropanoic acid
CID 43357891
methyl 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-hydroxypropanoate
CID 43408766
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 43467720
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]butanoic acid
CID 43469506
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]hexanoic acid
CID 43469842
2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)-N-(1-hydroxybutan-2-yl)acetamide
CID 43500431
2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)-N-(1-hydroxypropan-2-yl)acetamide
CID 43501063

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-hydroxybutanoic acid (CID 43170323) is 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-hydroxybutanoic acid is Cc1nc(=O)[nH]c(C)c1CC(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-hydroxybutanoic acid?
The InChIKey is KKMXDWFMRGCNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-5-8(6(2)14-12(20)13-5)4-9(17)15-10(7(3)16)11(18)19/h7,10,16H,4H2,1-3H3,(H,15,17)(H,18,19)(H,13,14,20).
What are the key properties of 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-hydroxybutanoic acid?
2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-hydroxybutanoic acid has a molecular weight of 283.28 g/mol, XLogP of -1.12, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 43170323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).