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

C10H15N3O3 — CID 136958371

IUPAC3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid
SMILESCC(C)c1nc(NCCC(=O)O)cc(=O)[nH]1
InChIInChI=1S/C10H15N3O3/c1-6(2)10-12-7(5-8(14)13-10)11-4-3-9(15)16/h5-6H,3-4H2,1-2H3,(H,15,16)(H2,11,12,13,14)
InChIKeyUDBFASWAIMHKEM-UHFFFAOYSA-N
MW225.25 g/mol
LogP0.78
Rot. Bonds5

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

3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid (PubChem CID 136958371) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid
PubChem CID136958371
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Name3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid
SMILESCC(C)c1nc(NCCC(=O)O)cc(=O)[nH]1
InChIInChI=1S/C10H15N3O3/c1-6(2)10-12-7(5-8(14)13-10)11-4-3-9(15)16/h5-6H,3-4H2,1-2H3,(H,15,16)(H2,11,12,13,14)
InChIKeyUDBFASWAIMHKEM-UHFFFAOYSA-N
XLogP0.78
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(Diethylamino)-1-methyl-6-oxopyrimidin-2-yl]acetic acid
CID 123280124
2-(6-oxo-1H-pyrimidin-2-yl)propanoic acid
CID 84652927
2-(5-methyl-6-oxo-1H-pyrimidin-2-yl)propanoic acid
CID 84658320
2-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)propanoic acid
CID 105440928
2-(6-oxo-1H-pyrimidin-2-yl)butanoic acid
CID 133639575
4-(ethylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136294348
2-(6-oxo-4-pyrrolidin-1-yl-1H-pyrimidin-2-yl)acetic acid
CID 136303124
2-[4-(dimethylamino)-6-oxo-1H-pyrimidin-2-yl]acetic acid
CID 136316817
2-(6-oxo-4-piperidin-1-yl-1H-pyrimidin-2-yl)acetic acid
CID 136345078
4,4-dimethyl-2-[[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]methyl]pentanoic acid
CID 136857999
2-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid
CID 136858005
methyl 3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 136956203

Frequently Asked Questions

What is the IUPAC name of 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid?
The IUPAC name of 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid (CID 136958371) is 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid is CC(C)c1nc(NCCC(=O)O)cc(=O)[nH]1.
What is the InChIKey of 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid?
The InChIKey is UDBFASWAIMHKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-6(2)10-12-7(5-8(14)13-10)11-4-3-9(15)16/h5-6H,3-4H2,1-2H3,(H,15,16)(H2,11,12,13,14).
What are the key properties of 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid?
3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid has a molecular weight of 225.25 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid is sourced from PubChem (CID 136958371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).