3-methyl-1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid

C12H17N3O3 — CID 136958628

IUPAC3-methyl-1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESCC1CCCC(Nc2cc(=O)[nH]cn2)(C(=O)O)C1
InChIInChI=1S/C12H17N3O3/c1-8-3-2-4-12(6-8,11(17)18)15-9-5-10(16)14-7-13-9/h5,7-8H,2-4,6H2,1H3,(H,17,18)(H2,13,14,15,16)
InChIKeyVUNMWBGQMNOBIB-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.22
Rot. Bonds3

About 3-methyl-1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid

3-methyl-1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 136958628) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-methyl-1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID136958628
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3-methyl-1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESCC1CCCC(Nc2cc(=O)[nH]cn2)(C(=O)O)C1
InChIInChI=1S/C12H17N3O3/c1-8-3-2-4-12(6-8,11(17)18)15-9-5-10(16)14-7-13-9/h5,7-8H,2-4,6H2,1H3,(H,17,18)(H2,13,14,15,16)
InChIKeyVUNMWBGQMNOBIB-UHFFFAOYSA-N
XLogP1.22
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-methyl-1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid (CID 136958628) is 3-methyl-1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid is CC1CCCC(Nc2cc(=O)[nH]cn2)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is VUNMWBGQMNOBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8-3-2-4-12(6-8,11(17)18)15-9-5-10(16)14-7-13-9/h5,7-8H,2-4,6H2,1H3,(H,17,18)(H2,13,14,15,16).
What are the key properties of 3-methyl-1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
3-methyl-1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 1.22, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(6-oxo-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 136958628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).