2-methyl-4-oxo-2-propan-2-yl-4-(pyrimidin-5-ylamino)butanoic acid

C12H17N3O3 — CID 107587532

IUPAC2-methyl-4-oxo-2-propan-2-yl-4-(pyrimidin-5-ylamino)butanoic acid
SMILESCC(C)C(C)(CC(=O)Nc1cncnc1)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-8(2)12(3,11(17)18)4-10(16)15-9-5-13-7-14-6-9/h5-8H,4H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyUNKODXDLNUFCLC-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.55
Rot. Bonds5

About 2-methyl-4-oxo-2-propan-2-yl-4-(pyrimidin-5-ylamino)butanoic acid

2-methyl-4-oxo-2-propan-2-yl-4-(pyrimidin-5-ylamino)butanoic acid (PubChem CID 107587532) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-methyl-4-oxo-2-propan-2-yl-4-(pyrimidin-5-ylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-oxo-2-propan-2-yl-4-(pyrimidin-5-ylamino)butanoic acid
PubChem CID107587532
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-methyl-4-oxo-2-propan-2-yl-4-(pyrimidin-5-ylamino)butanoic acid
SMILESCC(C)C(C)(CC(=O)Nc1cncnc1)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-8(2)12(3,11(17)18)4-10(16)15-9-5-13-7-14-6-9/h5-8H,4H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyUNKODXDLNUFCLC-UHFFFAOYSA-N
XLogP1.55
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-N-(2-ethylpyrimidin-5-yl)-2,2-dimethylcyclopropane-1-carboxamide
CID 164639127
N-(2-fluoropyrimidin-5-yl)-4-methylpentanamide
CID 166337956
N-[2-(3-methylbutylamino)pyrimidin-5-yl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid
CID 166392543
4-Oxo-4-(3-oxo-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-7-yl)butanoic acid
CID 134077512
(4R)-4-[[5-amino-2-(propan-2-ylamino)pyrimidin-4-yl]amino]-2-methylpentanoic acid
CID 66672441
(4S)-4-[[5-amino-2-(propan-2-ylamino)pyrimidin-4-yl]amino]-2-methylpentanoic acid
CID 66672616
4-[2-[(2-Chloropyrimidin-5-yl)amino]ethyl]piperidine-1,4-dicarboxylic acid
CID 123681216
4-methyl-N-pyrimidin-5-ylpentanamide
CID 130214708
(3R)-N-(2-methoxypyrimidin-5-yl)-3-methylpentanamide
CID 130219553
4,4-dimethyl-N-pyrimidin-5-ylpentanamide
CID 130227722
2,2,5,5-tetramethyl-N-pyrimidin-5-ylhexanamide
CID 130266338
2,2-dimethyl-N-pyrimidin-5-ylpentanamide
CID 130272424

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-2-propan-2-yl-4-(pyrimidin-5-ylamino)butanoic acid?
The IUPAC name of 2-methyl-4-oxo-2-propan-2-yl-4-(pyrimidin-5-ylamino)butanoic acid (CID 107587532) is 2-methyl-4-oxo-2-propan-2-yl-4-(pyrimidin-5-ylamino)butanoic acid.
What is the SMILES notation for 2-methyl-4-oxo-2-propan-2-yl-4-(pyrimidin-5-ylamino)butanoic acid?
The canonical SMILES for 2-methyl-4-oxo-2-propan-2-yl-4-(pyrimidin-5-ylamino)butanoic acid is CC(C)C(C)(CC(=O)Nc1cncnc1)C(=O)O.
What is the InChIKey of 2-methyl-4-oxo-2-propan-2-yl-4-(pyrimidin-5-ylamino)butanoic acid?
The InChIKey is UNKODXDLNUFCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8(2)12(3,11(17)18)4-10(16)15-9-5-13-7-14-6-9/h5-8H,4H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-methyl-4-oxo-2-propan-2-yl-4-(pyrimidin-5-ylamino)butanoic acid?
2-methyl-4-oxo-2-propan-2-yl-4-(pyrimidin-5-ylamino)butanoic acid has a molecular weight of 251.29 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxo-2-propan-2-yl-4-(pyrimidin-5-ylamino)butanoic acid is sourced from PubChem (CID 107587532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).