3-methyl-1-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid

C14H19N3O4 — CID 61291089

IUPAC3-methyl-1-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCC1CCCC(NC(=O)Cn2cccnc2=O)(C(=O)O)C1
InChIInChI=1S/C14H19N3O4/c1-10-4-2-5-14(8-10,12(19)20)16-11(18)9-17-7-3-6-15-13(17)21/h3,6-7,10H,2,4-5,8-9H2,1H3,(H,16,18)(H,19,20)
InChIKeyBKHZYCYOQKCCGL-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.39
Rot. Bonds4

About 3-methyl-1-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid

3-methyl-1-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 61291089) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-methyl-1-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID61291089
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name3-methyl-1-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCC1CCCC(NC(=O)Cn2cccnc2=O)(C(=O)O)C1
InChIInChI=1S/C14H19N3O4/c1-10-4-2-5-14(8-10,12(19)20)16-11(18)9-17-7-3-6-15-13(17)21/h3,6-7,10H,2,4-5,8-9H2,1H3,(H,16,18)(H,19,20)
InChIKeyBKHZYCYOQKCCGL-UHFFFAOYSA-N
XLogP0.39
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-methyl-1-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid (CID 61291089) is 3-methyl-1-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-methyl-1-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid is CC1CCCC(NC(=O)Cn2cccnc2=O)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is BKHZYCYOQKCCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-10-4-2-5-14(8-10,12(19)20)16-11(18)9-17-7-3-6-15-13(17)21/h3,6-7,10H,2,4-5,8-9H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 3-methyl-1-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
3-methyl-1-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 293.32 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 61291089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).