methyl 6-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]hexanoate

C12H17N3O5 — CID 43404577

IUPACmethyl 6-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C12H17N3O5/c1-20-10(17)5-3-2-4-6-13-11(18)8-7-9(16)15-12(19)14-8/h7H,2-6H2,1H3,(H,13,18)(H2,14,15,16,19)
InChIKeyABOTWAOBEGFSBR-UHFFFAOYSA-N
MW283.28 g/mol
LogP-0.47
Rot. Bonds7

About methyl 6-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]hexanoate

methyl 6-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]hexanoate (PubChem CID 43404577) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is methyl 6-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]hexanoate
PubChem CID43404577
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Namemethyl 6-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C12H17N3O5/c1-20-10(17)5-3-2-4-6-13-11(18)8-7-9(16)15-12(19)14-8/h7H,2-6H2,1H3,(H,13,18)(H2,14,15,16,19)
InChIKeyABOTWAOBEGFSBR-UHFFFAOYSA-N
XLogP-0.47
TPSA121.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]hexanoate?
The IUPAC name of methyl 6-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]hexanoate (CID 43404577) is methyl 6-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]hexanoate.
What is the SMILES notation for methyl 6-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]hexanoate?
The canonical SMILES for methyl 6-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]hexanoate is COC(=O)CCCCCNC(=O)c1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of methyl 6-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]hexanoate?
The InChIKey is ABOTWAOBEGFSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-20-10(17)5-3-2-4-6-13-11(18)8-7-9(16)15-12(19)14-8/h7H,2-6H2,1H3,(H,13,18)(H2,14,15,16,19).
What are the key properties of methyl 6-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]hexanoate?
methyl 6-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]hexanoate has a molecular weight of 283.28 g/mol, XLogP of -0.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]hexanoate is sourced from PubChem (CID 43404577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).