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

C12H19N3O3 — CID 136958472

IUPAC2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]pentanoic acid
SMILESCCCC(Nc1cc(=O)[nH]c(C(C)C)n1)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-4-5-8(12(17)18)13-9-6-10(16)15-11(14-9)7(2)3/h6-8H,4-5H2,1-3H3,(H,17,18)(H2,13,14,15,16)
InChIKeyPEHAOIINJVXWNI-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.56
Rot. Bonds6

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

2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]pentanoic acid (PubChem CID 136958472) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]pentanoic acid.

Molecular Properties

Compound Name2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]pentanoic acid
PubChem CID136958472
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]pentanoic acid
SMILESCCCC(Nc1cc(=O)[nH]c(C(C)C)n1)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-4-5-8(12(17)18)13-9-6-10(16)15-11(14-9)7(2)3/h6-8H,4-5H2,1-3H3,(H,17,18)(H2,13,14,15,16)
InChIKeyPEHAOIINJVXWNI-UHFFFAOYSA-N
XLogP1.56
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 136880680
3-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 136880681
3-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid
CID 136896339
3-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid
CID 136896342
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperidine-2-carboxylic acid
CID 136896344
methyl 4-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]pentanoate
CID 136956433
methyl 3-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate
CID 136956436
1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 136958316
1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 136958317
1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 136958318
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 136958320
1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid
CID 136958330

Frequently Asked Questions

What is the IUPAC name of 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]pentanoic acid?
The IUPAC name of 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]pentanoic acid (CID 136958472) is 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]pentanoic acid.
What is the SMILES notation for 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]pentanoic acid?
The canonical SMILES for 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]pentanoic acid is CCCC(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]pentanoic acid?
The InChIKey is PEHAOIINJVXWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-4-5-8(12(17)18)13-9-6-10(16)15-11(14-9)7(2)3/h6-8H,4-5H2,1-3H3,(H,17,18)(H2,13,14,15,16).
What are the key properties of 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]pentanoic acid?
2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]pentanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.56, 6 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]pentanoic acid is sourced from PubChem (CID 136958472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).