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

C14H21N3O4 — CID 91036461

IUPAC2-[(1R,3S,4R)-3-(methylamino)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid
SMILESCN[C@H]1C[C@H](CC(=O)O)CC[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C14H21N3O4/c1-8-7-17(14(21)16-13(8)20)11-4-3-9(6-12(18)19)5-10(11)15-2/h7,9-11,15H,3-6H2,1-2H3,(H,18,19)(H,16,20,21)/t9-,10+,11-/m1/s1
InChIKeyQRNXAFYNIUSXOY-OUAUKWLOSA-N
MW295.34 g/mol
LogP0.25
Rot. Bonds4

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

2-[(1R,3S,4R)-3-(methylamino)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid (PubChem CID 91036461) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[(1R,3S,4R)-3-(methylamino)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,3S,4R)-3-(methylamino)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid
PubChem CID91036461
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name2-[(1R,3S,4R)-3-(methylamino)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid
SMILESCN[C@H]1C[C@H](CC(=O)O)CC[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C14H21N3O4/c1-8-7-17(14(21)16-13(8)20)11-4-3-9(6-12(18)19)5-10(11)15-2/h7,9-11,15H,3-6H2,1-2H3,(H,18,19)(H,16,20,21)/t9-,10+,11-/m1/s1
InChIKeyQRNXAFYNIUSXOY-OUAUKWLOSA-N
XLogP0.25
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid
CID 58785086
1-[(2R,4S,5S)-4-hydroxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 1277936
1-[(1R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-5-methylpyrimidine-2,4-dione
CID 6400287
1-[(4R)-4-hydroxypyrrolidin-3-yl]-5-methylpyrimidine-2,4-dione
CID 138975124
1-[(1S,2S,3S,4R)-4-(aminomethyl)-2,3-dihydroxycyclopentyl]-5-methylpyrimidine-2,4-dione
CID 110153692
1-[(1R,2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-6-thiabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione
CID 46217900
2-[(2S,3R,5R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetic acid
CID 101219328
5-[[(1R,2S,3S,4S)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl]methylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 110158343
1-[(1R,2R,4R,5S)-4-(hydroxymethyl)-6-oxabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione
CID 102420692
2-[[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]amino]-2-oxoacetic acid
CID 44552271
[2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl] acetate
CID 19047313
1-[(1S,2R,3R,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-methylpyrimidine-2,4-dione
CID 46186324

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,4R)-3-(methylamino)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid?
The IUPAC name of 2-[(1R,3S,4R)-3-(methylamino)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid (CID 91036461) is 2-[(1R,3S,4R)-3-(methylamino)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1R,3S,4R)-3-(methylamino)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid?
The canonical SMILES for 2-[(1R,3S,4R)-3-(methylamino)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid is CN[C@H]1C[C@H](CC(=O)O)CC[C@H]1n1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of 2-[(1R,3S,4R)-3-(methylamino)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid?
The InChIKey is QRNXAFYNIUSXOY-OUAUKWLOSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-8-7-17(14(21)16-13(8)20)11-4-3-9(6-12(18)19)5-10(11)15-2/h7,9-11,15H,3-6H2,1-2H3,(H,18,19)(H,16,20,21)/t9-,10+,11-/m1/s1.
What are the key properties of 2-[(1R,3S,4R)-3-(methylamino)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid?
2-[(1R,3S,4R)-3-(methylamino)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid has a molecular weight of 295.34 g/mol, XLogP of 0.25, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S,4R)-3-(methylamino)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclohexyl]acetic acid is sourced from PubChem (CID 91036461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).