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

C15H23N3O3 — CID 136958623

IUPAC4-methyl-1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESCC1CCC(Nc2cc(=O)[nH]c(C(C)C)n2)(C(=O)O)CC1
InChIInChI=1S/C15H23N3O3/c1-9(2)13-16-11(8-12(19)17-13)18-15(14(20)21)6-4-10(3)5-7-15/h8-10H,4-7H2,1-3H3,(H,20,21)(H2,16,17,18,19)
InChIKeyPYCGUBYTTBITAQ-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.34
Rot. Bonds4

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

4-methyl-1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 136958623) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 4-methyl-1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID136958623
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name4-methyl-1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESCC1CCC(Nc2cc(=O)[nH]c(C(C)C)n2)(C(=O)O)CC1
InChIInChI=1S/C15H23N3O3/c1-9(2)13-16-11(8-12(19)17-13)18-15(14(20)21)6-4-10(3)5-7-15/h8-10H,4-7H2,1-3H3,(H,20,21)(H2,16,17,18,19)
InChIKeyPYCGUBYTTBITAQ-UHFFFAOYSA-N
XLogP2.34
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid (CID 136958623) is 4-methyl-1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid is CC1CCC(Nc2cc(=O)[nH]c(C(C)C)n2)(C(=O)O)CC1.
What is the InChIKey of 4-methyl-1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is PYCGUBYTTBITAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-9(2)13-16-11(8-12(19)17-13)18-15(14(20)21)6-4-10(3)5-7-15/h8-10H,4-7H2,1-3H3,(H,20,21)(H2,16,17,18,19).
What are the key properties of 4-methyl-1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
4-methyl-1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 293.37 g/mol, XLogP of 2.34, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 136958623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).