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

C14H21N3O3 — CID 136695118

IUPAC4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCc1nc(NCC2CCC(C(=O)O)CC2)cc(=O)[nH]1
InChIInChI=1S/C14H21N3O3/c1-2-11-16-12(7-13(18)17-11)15-8-9-3-5-10(6-4-9)14(19)20/h7,9-10H,2-6,8H2,1H3,(H,19,20)(H2,15,16,17,18)
InChIKeyZLOYHOTWEZCQPN-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.64
Rot. Bonds5

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

4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 136695118) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID136695118
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCc1nc(NCC2CCC(C(=O)O)CC2)cc(=O)[nH]1
InChIInChI=1S/C14H21N3O3/c1-2-11-16-12(7-13(18)17-11)15-8-9-3-5-10(6-4-9)14(19)20/h7,9-10H,2-6,8H2,1H3,(H,19,20)(H2,15,16,17,18)
InChIKeyZLOYHOTWEZCQPN-UHFFFAOYSA-N
XLogP1.64
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid (CID 136695118) is 4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid is CCc1nc(NCC2CCC(C(=O)O)CC2)cc(=O)[nH]1.
What is the InChIKey of 4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZLOYHOTWEZCQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-2-11-16-12(7-13(18)17-11)15-8-9-3-5-10(6-4-9)14(19)20/h7,9-10H,2-6,8H2,1H3,(H,19,20)(H2,15,16,17,18).
What are the key properties of 4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid?
4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 136695118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).