4-[[(2,4-dioxo-1H-pyrimidin-5-yl)amino]methyl]cyclohexane-1-carboxylic acid

C12H17N3O4 — CID 17275063

IUPAC4-[[(2,4-dioxo-1H-pyrimidin-5-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNc2c[nH]c(=O)[nH]c2=O)CC1
InChIInChI=1S/C12H17N3O4/c16-10-9(6-14-12(19)15-10)13-5-7-1-3-8(4-2-7)11(17)18/h6-8,13H,1-5H2,(H,17,18)(H2,14,15,16,19)
InChIKeyMTRWWMJDWVDOCJ-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.37
Rot. Bonds4

About 4-[[(2,4-dioxo-1H-pyrimidin-5-yl)amino]methyl]cyclohexane-1-carboxylic acid

4-[[(2,4-dioxo-1H-pyrimidin-5-yl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 17275063) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-[[(2,4-dioxo-1H-pyrimidin-5-yl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2,4-dioxo-1H-pyrimidin-5-yl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID17275063
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name4-[[(2,4-dioxo-1H-pyrimidin-5-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNc2c[nH]c(=O)[nH]c2=O)CC1
InChIInChI=1S/C12H17N3O4/c16-10-9(6-14-12(19)15-10)13-5-7-1-3-8(4-2-7)11(17)18/h6-8,13H,1-5H2,(H,17,18)(H2,14,15,16,19)
InChIKeyMTRWWMJDWVDOCJ-UHFFFAOYSA-N
XLogP0.37
TPSA115.05 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-[[(2,4-dioxo-1H-pyrimidin-5-yl)amino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

ethyl 4-[[(2,4-dioxo-1H-pyrimidin-5-yl)carbamoylamino]methyl]cyclohexane-1-carboxylate
CID 46390722
8-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-8-oxooctanoic acid
CID 68654646
7-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]heptanoic acid
CID 24703343
1-[(2-Oxo-1,3-dihydroimidazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 28791141
7-[(2-Oxo-1,3-dihydroimidazole-4-carbonyl)amino]heptanoic acid
CID 28791175
1-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 43163109
4-Methyl-1-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 43341377
1-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 43341415
4-Ethyl-1-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 43341504
1-[[2-(2,4-Dioxopyrimidin-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 43358913
2-Cyclohexyl-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]acetic acid
CID 54902049
4-[(2-Oxo-1,3-dihydroimidazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 60808388

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,4-dioxo-1H-pyrimidin-5-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2,4-dioxo-1H-pyrimidin-5-yl)amino]methyl]cyclohexane-1-carboxylic acid (CID 17275063) is 4-[[(2,4-dioxo-1H-pyrimidin-5-yl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2,4-dioxo-1H-pyrimidin-5-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2,4-dioxo-1H-pyrimidin-5-yl)amino]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CNc2c[nH]c(=O)[nH]c2=O)CC1.
What is the InChIKey of 4-[[(2,4-dioxo-1H-pyrimidin-5-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is MTRWWMJDWVDOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c16-10-9(6-14-12(19)15-10)13-5-7-1-3-8(4-2-7)11(17)18/h6-8,13H,1-5H2,(H,17,18)(H2,14,15,16,19).
What are the key properties of 4-[[(2,4-dioxo-1H-pyrimidin-5-yl)amino]methyl]cyclohexane-1-carboxylic acid?
4-[[(2,4-dioxo-1H-pyrimidin-5-yl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 267.28 g/mol, XLogP of 0.37, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,4-dioxo-1H-pyrimidin-5-yl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 17275063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).