4-(pyrimidin-5-ylcarbamoyl)cyclohexane-1-carboxylic acid

C12H15N3O3 — CID 107589551

IUPAC4-(pyrimidin-5-ylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)Nc2cncnc2)CC1
InChIInChI=1S/C12H15N3O3/c16-11(15-10-5-13-7-14-6-10)8-1-3-9(4-2-8)12(17)18/h5-9H,1-4H2,(H,15,16)(H,17,18)
InChIKeyOJRFAJCPAXFSFO-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.31
Rot. Bonds3

About 4-(pyrimidin-5-ylcarbamoyl)cyclohexane-1-carboxylic acid

4-(pyrimidin-5-ylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 107589551) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-(pyrimidin-5-ylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(pyrimidin-5-ylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID107589551
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name4-(pyrimidin-5-ylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)Nc2cncnc2)CC1
InChIInChI=1S/C12H15N3O3/c16-11(15-10-5-13-7-14-6-10)8-1-3-9(4-2-8)12(17)18/h5-9H,1-4H2,(H,15,16)(H,17,18)
InChIKeyOJRFAJCPAXFSFO-UHFFFAOYSA-N
XLogP1.31
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63788351
ethane;N-(5-methyl-3-pyridinyl)cyclopropanecarboxamide
CID 144888872
1-(pyrimidin-5-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 107589533
1-cyclopropyl-3-pyrimidin-5-ylurea
CID 104859363
4-hydroxy-N-pyridin-3-ylcyclohexane-1-carboxamide
CID 112524091
4-[(3-pyridin-4-yloxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120674496
3-(pyridin-3-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63788700
4-[(3-fluoro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63782954
4-[(4-tert-butylsulfanylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120673419
N-(2-ethoxypyrimidin-5-yl)cyclopropanecarboxamide
CID 122301831
4-[[4-(sulfamoylmethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120672451
N-[4-(cyclopropanecarbonylamino)phenyl]cyclohexanecarboxamide
CID 25276011

Frequently Asked Questions

What is the IUPAC name of 4-(pyrimidin-5-ylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(pyrimidin-5-ylcarbamoyl)cyclohexane-1-carboxylic acid (CID 107589551) is 4-(pyrimidin-5-ylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(pyrimidin-5-ylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(pyrimidin-5-ylcarbamoyl)cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C(=O)Nc2cncnc2)CC1.
What is the InChIKey of 4-(pyrimidin-5-ylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is OJRFAJCPAXFSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c16-11(15-10-5-13-7-14-6-10)8-1-3-9(4-2-8)12(17)18/h5-9H,1-4H2,(H,15,16)(H,17,18).
What are the key properties of 4-(pyrimidin-5-ylcarbamoyl)cyclohexane-1-carboxylic acid?
4-(pyrimidin-5-ylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrimidin-5-ylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 107589551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).