methyl 3-[(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cyclohexane-1-carboxylate

C13H18N4O5 — CID 71769000

IUPACmethyl 3-[(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(NC(=O)c2[nH]c(=O)[nH]c(=O)c2N)C1
InChIInChI=1S/C13H18N4O5/c1-22-12(20)6-3-2-4-7(5-6)15-11(19)9-8(14)10(18)17-13(21)16-9/h6-7H,2-5,14H2,1H3,(H,15,19)(H2,16,17,18,21)
InChIKeyAEAUFMRIVRWTJA-UHFFFAOYSA-N
MW310.31 g/mol
LogP-0.89
Rot. Bonds3

About methyl 3-[(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cyclohexane-1-carboxylate

methyl 3-[(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cyclohexane-1-carboxylate (PubChem CID 71769000) has the molecular formula C13H18N4O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is methyl 3-[(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cyclohexane-1-carboxylate
PubChem CID71769000
Molecular FormulaC13H18N4O5
Molecular Weight310.31 g/mol
Exact Mass310.13
IUPAC Namemethyl 3-[(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(NC(=O)c2[nH]c(=O)[nH]c(=O)c2N)C1
InChIInChI=1S/C13H18N4O5/c1-22-12(20)6-3-2-4-7(5-6)15-11(19)9-8(14)10(18)17-13(21)16-9/h6-7H,2-5,14H2,1H3,(H,15,19)(H2,16,17,18,21)
InChIKeyAEAUFMRIVRWTJA-UHFFFAOYSA-N
XLogP-0.89
TPSA147.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 5-0.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-[(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cyclohexane-1-carboxylate (CID 71769000) is methyl 3-[(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-[(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-[(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cyclohexane-1-carboxylate is COC(=O)C1CCCC(NC(=O)c2[nH]c(=O)[nH]c(=O)c2N)C1.
What is the InChIKey of methyl 3-[(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cyclohexane-1-carboxylate?
The InChIKey is AEAUFMRIVRWTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O5/c1-22-12(20)6-3-2-4-7(5-6)15-11(19)9-8(14)10(18)17-13(21)16-9/h6-7H,2-5,14H2,1H3,(H,15,19)(H2,16,17,18,21).
What are the key properties of methyl 3-[(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cyclohexane-1-carboxylate?
methyl 3-[(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cyclohexane-1-carboxylate has a molecular weight of 310.31 g/mol, XLogP of -0.89, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-amino-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 71769000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).