3-methoxy-4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid

C12H19N3O4 — CID 136845288

IUPAC3-methoxy-4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCOC(CNc1cc(=O)[nH]c(C(C)C)n1)CC(=O)O
InChIInChI=1S/C12H19N3O4/c1-7(2)12-14-9(5-10(16)15-12)13-6-8(19-3)4-11(17)18/h5,7-8H,4,6H2,1-3H3,(H,17,18)(H2,13,14,15,16)
InChIKeyLWHULMFYYRMILS-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.79
Rot. Bonds7

About 3-methoxy-4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid

3-methoxy-4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid (PubChem CID 136845288) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-methoxy-4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid
PubChem CID136845288
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name3-methoxy-4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCOC(CNc1cc(=O)[nH]c(C(C)C)n1)CC(=O)O
InChIInChI=1S/C12H19N3O4/c1-7(2)12-14-9(5-10(16)15-12)13-6-8(19-3)4-11(17)18/h5,7-8H,4,6H2,1-3H3,(H,17,18)(H2,13,14,15,16)
InChIKeyLWHULMFYYRMILS-UHFFFAOYSA-N
XLogP0.79
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-methoxy-4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid with MolForge

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Related Compounds

3-methoxy-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136845289
3-methoxy-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136845292
4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958378
2-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)morpholin-2-yl]acetic acid
CID 136959216
2-[4-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)morpholin-2-yl]acetic acid
CID 136959217
2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)morpholin-2-yl]acetic acid
CID 136959218
3-methoxy-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136959361
2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxypropanoic acid
CID 136959362
3-ethoxy-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136980150
methyl 2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)morpholin-2-yl]acetate
CID 136989712
methyl 3-hydroxy-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoate
CID 137007516
methyl 2-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)morpholin-2-yl]acetate
CID 137007730

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid?
The IUPAC name of 3-methoxy-4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid (CID 136845288) is 3-methoxy-4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for 3-methoxy-4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for 3-methoxy-4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid is COC(CNc1cc(=O)[nH]c(C(C)C)n1)CC(=O)O.
What is the InChIKey of 3-methoxy-4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid?
The InChIKey is LWHULMFYYRMILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-7(2)12-14-9(5-10(16)15-12)13-6-8(19-3)4-11(17)18/h5,7-8H,4,6H2,1-3H3,(H,17,18)(H2,13,14,15,16).
What are the key properties of 3-methoxy-4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid?
3-methoxy-4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid has a molecular weight of 269.30 g/mol, XLogP of 0.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 136845288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).