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

C10H15N3O3 — CID 136958426

IUPAC2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid
SMILESCC(Nc1cc(=O)[nH]c(C(C)C)n1)C(=O)O
InChIInChI=1S/C10H15N3O3/c1-5(2)9-12-7(4-8(14)13-9)11-6(3)10(15)16/h4-6H,1-3H3,(H,15,16)(H2,11,12,13,14)
InChIKeyZQCRGHOKRNJEOS-UHFFFAOYSA-N
MW225.25 g/mol
LogP0.78
Rot. Bonds4

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

2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid (PubChem CID 136958426) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid
PubChem CID136958426
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Name2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid
SMILESCC(Nc1cc(=O)[nH]c(C(C)C)n1)C(=O)O
InChIInChI=1S/C10H15N3O3/c1-5(2)9-12-7(4-8(14)13-9)11-6(3)10(15)16/h4-6H,1-3H3,(H,15,16)(H2,11,12,13,14)
InChIKeyZQCRGHOKRNJEOS-UHFFFAOYSA-N
XLogP0.78
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
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-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 136959230
3,3,3-trifluoro-2-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136959291
2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 137015883
2-[2-(dimethylamino)ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]acetic acid
CID 136734033
methyl 2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 136956086
methyl 3-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate
CID 136956436
2-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]acetic acid
CID 136958335
2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetic acid
CID 136958336
2-[methyl-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid
CID 136958337
2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetic acid
CID 136958339
3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958371
3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958373

Frequently Asked Questions

What is the IUPAC name of 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid?
The IUPAC name of 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid (CID 136958426) is 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid.
What is the SMILES notation for 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid?
The canonical SMILES for 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid is CC(Nc1cc(=O)[nH]c(C(C)C)n1)C(=O)O.
What is the InChIKey of 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid?
The InChIKey is ZQCRGHOKRNJEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-5(2)9-12-7(4-8(14)13-9)11-6(3)10(15)16/h4-6H,1-3H3,(H,15,16)(H2,11,12,13,14).
What are the key properties of 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid?
2-[(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, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid is sourced from PubChem (CID 136958426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).