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

C15H23N3O3 — CID 136695116

IUPAC4-[[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)c1nc(NCC2CCC(C(=O)O)CC2)cc(=O)[nH]1
InChIInChI=1S/C15H23N3O3/c1-9(2)14-17-12(7-13(19)18-14)16-8-10-3-5-11(6-4-10)15(20)21/h7,9-11H,3-6,8H2,1-2H3,(H,20,21)(H2,16,17,18,19)
InChIKeyHGWQXKJDPBXJCG-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.20
Rot. Bonds5

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

4-[[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 136695116) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 4-[[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID136695116
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name4-[[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)c1nc(NCC2CCC(C(=O)O)CC2)cc(=O)[nH]1
InChIInChI=1S/C15H23N3O3/c1-9(2)14-17-12(7-13(19)18-14)16-8-10-3-5-11(6-4-10)15(20)21/h7,9-11H,3-6,8H2,1-2H3,(H,20,21)(H2,16,17,18,19)
InChIKeyHGWQXKJDPBXJCG-UHFFFAOYSA-N
XLogP2.20
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid (CID 136695116) is 4-[[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid is CC(C)c1nc(NCC2CCC(C(=O)O)CC2)cc(=O)[nH]1.
What is the InChIKey of 4-[[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is HGWQXKJDPBXJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-9(2)14-17-12(7-13(19)18-14)16-8-10-3-5-11(6-4-10)15(20)21/h7,9-11H,3-6,8H2,1-2H3,(H,20,21)(H2,16,17,18,19).
What are the key properties of 4-[[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid?
4-[[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 293.37 g/mol, XLogP of 2.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 136695116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).