1-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid

C13H20N4O3 — CID 136972256

IUPAC1-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(CNc2nc[nH]c(=O)c2N)(C(=O)O)CC1
InChIInChI=1S/C13H20N4O3/c1-8-2-4-13(5-3-8,12(19)20)6-15-10-9(14)11(18)17-7-16-10/h7-8H,2-6,14H2,1H3,(H,19,20)(H2,15,16,17,18)
InChIKeyAVYCJSFOQFWLJO-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.05
Rot. Bonds4

About 1-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid

1-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 136972256) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
PubChem CID136972256
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name1-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(CNc2nc[nH]c(=O)c2N)(C(=O)O)CC1
InChIInChI=1S/C13H20N4O3/c1-8-2-4-13(5-3-8,12(19)20)6-15-10-9(14)11(18)17-7-16-10/h7-8H,2-6,14H2,1H3,(H,19,20)(H2,15,16,17,18)
InChIKeyAVYCJSFOQFWLJO-UHFFFAOYSA-N
XLogP1.05
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid with MolForge

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Related Compounds

1-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 136972244
1-[[(5-carbamoyl-2-pyridinyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115441131
1-[[(4-cyanopyridazin-3-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115441158
1-[[(2-carbamoyl-4-pyridinyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115441153
5-bromo-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-1H-pyrimidin-6-one
CID 136975432
5-amino-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one
CID 136679983
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-N,2,2-trimethylpropanamide
CID 136843233
4-[2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]heptanoic acid
CID 136958990
4-methyl-1-[[(4-methyl-1,3-thiazol-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 113310399
5-amino-4-[(2,3-dihydroxy-2-methylpropyl)amino]-1H-pyrimidin-6-one
CID 136976247
5-amino-4-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one
CID 135575672
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-2,2,3-trimethylbutanoic acid
CID 137015847

Frequently Asked Questions

What is the IUPAC name of 1-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid (CID 136972256) is 1-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid is CC1CCC(CNc2nc[nH]c(=O)c2N)(C(=O)O)CC1.
What is the InChIKey of 1-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is AVYCJSFOQFWLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-8-2-4-13(5-3-8,12(19)20)6-15-10-9(14)11(18)17-7-16-10/h7-8H,2-6,14H2,1H3,(H,19,20)(H2,15,16,17,18).
What are the key properties of 1-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid?
1-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 280.33 g/mol, XLogP of 1.05, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 136972256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).