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

C14H22N4O3 — CID 136958749

IUPAC2-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid
SMILESCC(C)c1nc(N2CCN(C(C)C(=O)O)CC2)cc(=O)[nH]1
InChIInChI=1S/C14H22N4O3/c1-9(2)13-15-11(8-12(19)16-13)18-6-4-17(5-7-18)10(3)14(20)21/h8-10H,4-7H2,1-3H3,(H,20,21)(H,15,16,19)
InChIKeyVPPQRJGFRHPXES-UHFFFAOYSA-N
MW294.36 g/mol
LogP0.49
Rot. Bonds4

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

2-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid (PubChem CID 136958749) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is 2-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid
PubChem CID136958749
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Name2-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid
SMILESCC(C)c1nc(N2CCN(C(C)C(=O)O)CC2)cc(=O)[nH]1
InChIInChI=1S/C14H22N4O3/c1-9(2)13-15-11(8-12(19)16-13)18-6-4-17(5-7-18)10(3)14(20)21/h8-10H,4-7H2,1-3H3,(H,20,21)(H,15,16,19)
InChIKeyVPPQRJGFRHPXES-UHFFFAOYSA-N
XLogP0.49
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-[2-(dimethylamino)ethyl]amino]acetic acid
CID 136734032
2-[2-(dimethylamino)ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]acetic acid
CID 136734033
2-[2-(dimethylamino)ethyl-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid
CID 136734035
2-[2-(dimethylamino)ethyl-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid
CID 136734037
1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid
CID 136958330
2-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]acetic acid
CID 136958335
2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958426
2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958427
2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958430
2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958433
2-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-1-yl]acetic acid
CID 136958452
2-[4-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]acetic acid
CID 136958453

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid (CID 136958749) is 2-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid is CC(C)c1nc(N2CCN(C(C)C(=O)O)CC2)cc(=O)[nH]1.
What is the InChIKey of 2-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid?
The InChIKey is VPPQRJGFRHPXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-9(2)13-15-11(8-12(19)16-13)18-6-4-17(5-7-18)10(3)14(20)21/h8-10H,4-7H2,1-3H3,(H,20,21)(H,15,16,19).
What are the key properties of 2-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid?
2-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid has a molecular weight of 294.36 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 136958749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).