3-[methyl-(4-pyrimidin-2-ylpiperazine-1-carbonyl)amino]propanoic acid

C13H19N5O3 — CID 61186045

IUPAC3-[methyl-(4-pyrimidin-2-ylpiperazine-1-carbonyl)amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C13H19N5O3/c1-16(6-3-11(19)20)13(21)18-9-7-17(8-10-18)12-14-4-2-5-15-12/h2,4-5H,3,6-10H2,1H3,(H,19,20)
InChIKeyIZRMTEGRHRIVRO-UHFFFAOYSA-N
MW293.33 g/mol
LogP0.13
Rot. Bonds4

About 3-[methyl-(4-pyrimidin-2-ylpiperazine-1-carbonyl)amino]propanoic acid

3-[methyl-(4-pyrimidin-2-ylpiperazine-1-carbonyl)amino]propanoic acid (PubChem CID 61186045) has the molecular formula C13H19N5O3 and a molecular weight of 293.33 g/mol. Its IUPAC name is 3-[methyl-(4-pyrimidin-2-ylpiperazine-1-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-(4-pyrimidin-2-ylpiperazine-1-carbonyl)amino]propanoic acid
PubChem CID61186045
Molecular FormulaC13H19N5O3
Molecular Weight293.33 g/mol
Exact Mass293.15
IUPAC Name3-[methyl-(4-pyrimidin-2-ylpiperazine-1-carbonyl)amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C13H19N5O3/c1-16(6-3-11(19)20)13(21)18-9-7-17(8-10-18)12-14-4-2-5-15-12/h2,4-5H,3,6-10H2,1H3,(H,19,20)
InChIKeyIZRMTEGRHRIVRO-UHFFFAOYSA-N
XLogP0.13
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[benzyl(methyl)amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 32727669
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 3412822
N-[2-(dimethylamino)ethyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108943839
N-methyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 35560039
5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid
CID 28972374
methyl 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate
CID 110756099
N-tert-butyl-2-[methyl-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]acetamide
CID 34191167
N-[2-(dimethylamino)ethyl]-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
CID 113117515
2-[methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]amino]-N-propan-2-ylacetamide
CID 8914218
N-benzyl-N-phenyl-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108990448
N,2-dimethyl-N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]propanamide
CID 14622622
N-methyl-2-oxo-N-(2-pyridin-4-ylethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 108985554

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(4-pyrimidin-2-ylpiperazine-1-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[methyl-(4-pyrimidin-2-ylpiperazine-1-carbonyl)amino]propanoic acid (CID 61186045) is 3-[methyl-(4-pyrimidin-2-ylpiperazine-1-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[methyl-(4-pyrimidin-2-ylpiperazine-1-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[methyl-(4-pyrimidin-2-ylpiperazine-1-carbonyl)amino]propanoic acid is CN(CCC(=O)O)C(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 3-[methyl-(4-pyrimidin-2-ylpiperazine-1-carbonyl)amino]propanoic acid?
The InChIKey is IZRMTEGRHRIVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O3/c1-16(6-3-11(19)20)13(21)18-9-7-17(8-10-18)12-14-4-2-5-15-12/h2,4-5H,3,6-10H2,1H3,(H,19,20).
What are the key properties of 3-[methyl-(4-pyrimidin-2-ylpiperazine-1-carbonyl)amino]propanoic acid?
3-[methyl-(4-pyrimidin-2-ylpiperazine-1-carbonyl)amino]propanoic acid has a molecular weight of 293.33 g/mol, XLogP of 0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(4-pyrimidin-2-ylpiperazine-1-carbonyl)amino]propanoic acid is sourced from PubChem (CID 61186045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).