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

C14H21N3O3 — CID 136958486

IUPAC4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESCC(C)c1nc(NC2CCC(C(=O)O)CC2)cc(=O)[nH]1
InChIInChI=1S/C14H21N3O3/c1-8(2)13-16-11(7-12(18)17-13)15-10-5-3-9(4-6-10)14(19)20/h7-10H,3-6H2,1-2H3,(H,19,20)(H2,15,16,17,18)
InChIKeyMOWLCZFNBDMCPF-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.95
Rot. Bonds4

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

4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 136958486) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID136958486
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESCC(C)c1nc(NC2CCC(C(=O)O)CC2)cc(=O)[nH]1
InChIInChI=1S/C14H21N3O3/c1-8(2)13-16-11(7-12(18)17-13)15-10-5-3-9(4-6-10)14(19)20/h7-10H,3-6H2,1-2H3,(H,19,20)(H2,15,16,17,18)
InChIKeyMOWLCZFNBDMCPF-UHFFFAOYSA-N
XLogP1.95
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.95
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]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid (CID 136958486) is 4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid is CC(C)c1nc(NC2CCC(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]cyclohexane-1-carboxylic acid?
The InChIKey is MOWLCZFNBDMCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-8(2)13-16-11(7-12(18)17-13)15-10-5-3-9(4-6-10)14(19)20/h7-10H,3-6H2,1-2H3,(H,19,20)(H2,15,16,17,18).
What are the key properties of 4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 1.95, 4 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]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 136958486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).