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

C12H17N3O5 — CID 43404347

IUPACmethyl 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C12H17N3O5/c1-6(2)4-8(11(18)20-3)13-10(17)7-5-9(16)15-12(19)14-7/h5-6,8H,4H2,1-3H3,(H,13,17)(H2,14,15,16,19)
InChIKeyLAUIGCXNIBBZRU-UHFFFAOYSA-N
MW283.28 g/mol
LogP-0.62
Rot. Bonds5

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

methyl 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylpentanoate (PubChem CID 43404347) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is methyl 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylpentanoate
PubChem CID43404347
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Namemethyl 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C12H17N3O5/c1-6(2)4-8(11(18)20-3)13-10(17)7-5-9(16)15-12(19)14-7/h5-6,8H,4H2,1-3H3,(H,13,17)(H2,14,15,16,19)
InChIKeyLAUIGCXNIBBZRU-UHFFFAOYSA-N
XLogP-0.62
TPSA121.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylpentanoate (CID 43404347) is methyl 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)c1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of methyl 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylpentanoate?
The InChIKey is LAUIGCXNIBBZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-6(2)4-8(11(18)20-3)13-10(17)7-5-9(16)15-12(19)14-7/h5-6,8H,4H2,1-3H3,(H,13,17)(H2,14,15,16,19).
What are the key properties of methyl 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylpentanoate?
methyl 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylpentanoate has a molecular weight of 283.28 g/mol, XLogP of -0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylpentanoate is sourced from PubChem (CID 43404347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).