2-[(1R,3S,4R)-4-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-3-(methylamino)cyclohexyl]acetic acid

C15H23N3O4 — CID 91036463

IUPAC2-[(1R,3S,4R)-4-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-3-(methylamino)cyclohexyl]acetic acid
SMILESCN[C@H]1C[C@H](CC(=O)O)CC[C@H]1n1cc(C)c(=O)n(C)c1=O
InChIInChI=1S/C15H23N3O4/c1-9-8-18(15(22)17(3)14(9)21)12-5-4-10(7-13(19)20)6-11(12)16-2/h8,10-12,16H,4-7H2,1-3H3,(H,19,20)/t10-,11+,12-/m1/s1
InChIKeyLTHGSIOWOSGVJV-GRYCIOLGSA-N
MW309.37 g/mol
LogP0.26
Rot. Bonds4

About 2-[(1R,3S,4R)-4-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-3-(methylamino)cyclohexyl]acetic acid

2-[(1R,3S,4R)-4-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-3-(methylamino)cyclohexyl]acetic acid (PubChem CID 91036463) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-[(1R,3S,4R)-4-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-3-(methylamino)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,3S,4R)-4-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-3-(methylamino)cyclohexyl]acetic acid
PubChem CID91036463
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name2-[(1R,3S,4R)-4-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-3-(methylamino)cyclohexyl]acetic acid
SMILESCN[C@H]1C[C@H](CC(=O)O)CC[C@H]1n1cc(C)c(=O)n(C)c1=O
InChIInChI=1S/C15H23N3O4/c1-9-8-18(15(22)17(3)14(9)21)12-5-4-10(7-13(19)20)6-11(12)16-2/h8,10-12,16H,4-7H2,1-3H3,(H,19,20)/t10-,11+,12-/m1/s1
InChIKeyLTHGSIOWOSGVJV-GRYCIOLGSA-N
XLogP0.26
TPSA93.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(1R,3S,4R)-4-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-3-(methylamino)cyclohexyl]acetic acid with MolForge

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Related Compounds

2-[(1R,3R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid
CID 10068403
2-[3-Amino-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid
CID 9838638
2-[(1R,3R,4R)-4-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid
CID 10028169
2-[(1S,3S,4S)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid
CID 11728645
2-[3-Amino-4-(2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid
CID 23439292
2-[4-(5-Methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid
CID 23439293
2-[(1R,3S,4S)-3-(methylamino)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid
CID 60131862
2-[(1R,3S,4S)-4-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-3-(methylamino)cyclohexyl]acetic acid
CID 60131869
2-[(1R,3S,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid
CID 67552747
2-[(4S)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid
CID 69220107
2-[(1R,3S,4R)-4-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid
CID 69874627
2-[(1R,3S,4R)-3-(methylamino)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid
CID 91036461

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,4R)-4-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-3-(methylamino)cyclohexyl]acetic acid?
The IUPAC name of 2-[(1R,3S,4R)-4-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-3-(methylamino)cyclohexyl]acetic acid (CID 91036463) is 2-[(1R,3S,4R)-4-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-3-(methylamino)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1R,3S,4R)-4-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-3-(methylamino)cyclohexyl]acetic acid?
The canonical SMILES for 2-[(1R,3S,4R)-4-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-3-(methylamino)cyclohexyl]acetic acid is CN[C@H]1C[C@H](CC(=O)O)CC[C@H]1n1cc(C)c(=O)n(C)c1=O.
What is the InChIKey of 2-[(1R,3S,4R)-4-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-3-(methylamino)cyclohexyl]acetic acid?
The InChIKey is LTHGSIOWOSGVJV-GRYCIOLGSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-9-8-18(15(22)17(3)14(9)21)12-5-4-10(7-13(19)20)6-11(12)16-2/h8,10-12,16H,4-7H2,1-3H3,(H,19,20)/t10-,11+,12-/m1/s1.
What are the key properties of 2-[(1R,3S,4R)-4-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-3-(methylamino)cyclohexyl]acetic acid?
2-[(1R,3S,4R)-4-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-3-(methylamino)cyclohexyl]acetic acid has a molecular weight of 309.37 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S,4R)-4-(3,5-dimethyl-2,4-dioxopyrimidin-1-yl)-3-(methylamino)cyclohexyl]acetic acid is sourced from PubChem (CID 91036463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).