methyl 3-butyl-2,6-dioxopyrimidine-4-carboxylate

C10H14N2O4 — CID 59363752

IUPACmethyl 3-butyl-2,6-dioxopyrimidine-4-carboxylate
SMILESCCCCn1c(C(=O)OC)cc(=O)[nH]c1=O
InChIInChI=1S/C10H14N2O4/c1-3-4-5-12-7(9(14)16-2)6-8(13)11-10(12)15/h6H,3-5H2,1-2H3,(H,11,13,15)
InChIKeyCYXNEFURRSGPLB-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.12
Rot. Bonds4

About methyl 3-butyl-2,6-dioxopyrimidine-4-carboxylate

methyl 3-butyl-2,6-dioxopyrimidine-4-carboxylate (PubChem CID 59363752) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is methyl 3-butyl-2,6-dioxopyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-butyl-2,6-dioxopyrimidine-4-carboxylate
PubChem CID59363752
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Namemethyl 3-butyl-2,6-dioxopyrimidine-4-carboxylate
SMILESCCCCn1c(C(=O)OC)cc(=O)[nH]c1=O
InChIInChI=1S/C10H14N2O4/c1-3-4-5-12-7(9(14)16-2)6-8(13)11-10(12)15/h6H,3-5H2,1-2H3,(H,11,13,15)
InChIKeyCYXNEFURRSGPLB-UHFFFAOYSA-N
XLogP0.12
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 1,2,3,6-tetrahydro-2,6-dioxo-4-pyrimidinecarboxylate
CID 80257
Orotic acid butyl ester
CID 73015
Methyl 1-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
CID 14028158
Ethyl orotate
CID 549450
Methyl 3-(2-hydroxyethoxymethyl)-2,6-dioxo-pyrimidine-4-carboxylate
CID 11514278
Dimethyl 2-((2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)amino)fumarate
CID 12285744
Orotic acid, 1,3-dimethyl-, methyl ester
CID 557715
2,4-Dioxo-1,2,3,4-tetrahydro-pyrimidin-5-ylamino)-fumaric acid dimethyl ester
CID 71299799
(2,4-Dioxo-1,2,3,4-tetrahydro-pyrimidin-5-ylamino)-fumaric acid dimethyl ester
CID 12472438
(2-oxo-2-piperidin-1-ylethyl) 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 2424724
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 2424785
Ethyl 1-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
CID 130005141

Frequently Asked Questions

What is the IUPAC name of methyl 3-butyl-2,6-dioxopyrimidine-4-carboxylate?
The IUPAC name of methyl 3-butyl-2,6-dioxopyrimidine-4-carboxylate (CID 59363752) is methyl 3-butyl-2,6-dioxopyrimidine-4-carboxylate.
What is the SMILES notation for methyl 3-butyl-2,6-dioxopyrimidine-4-carboxylate?
The canonical SMILES for methyl 3-butyl-2,6-dioxopyrimidine-4-carboxylate is CCCCn1c(C(=O)OC)cc(=O)[nH]c1=O.
What is the InChIKey of methyl 3-butyl-2,6-dioxopyrimidine-4-carboxylate?
The InChIKey is CYXNEFURRSGPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-3-4-5-12-7(9(14)16-2)6-8(13)11-10(12)15/h6H,3-5H2,1-2H3,(H,11,13,15).
What are the key properties of methyl 3-butyl-2,6-dioxopyrimidine-4-carboxylate?
methyl 3-butyl-2,6-dioxopyrimidine-4-carboxylate has a molecular weight of 226.23 g/mol, XLogP of 0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butyl-2,6-dioxopyrimidine-4-carboxylate is sourced from PubChem (CID 59363752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).