ethane;methyl 1,3-dibutyl-2,6-dioxopyrimidine-4-carboxylate

C16H28N2O4 — CID 145495617

IUPACethane;methyl 1,3-dibutyl-2,6-dioxopyrimidine-4-carboxylate
SMILESCC.CCCCn1c(C(=O)OC)cc(=O)n(CCCC)c1=O
InChIInChI=1S/C14H22N2O4.C2H6/c1-4-6-8-15-11(13(18)20-3)10-12(17)16(14(15)19)9-7-5-2;1-2/h10H,4-9H2,1-3H3;1-2H3
InChIKeyARWJOXVOYHSXGN-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.42
Rot. Bonds7

About ethane;methyl 1,3-dibutyl-2,6-dioxopyrimidine-4-carboxylate

ethane;methyl 1,3-dibutyl-2,6-dioxopyrimidine-4-carboxylate (PubChem CID 145495617) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is ethane;methyl 1,3-dibutyl-2,6-dioxopyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethane;methyl 1,3-dibutyl-2,6-dioxopyrimidine-4-carboxylate
PubChem CID145495617
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Nameethane;methyl 1,3-dibutyl-2,6-dioxopyrimidine-4-carboxylate
SMILESCC.CCCCn1c(C(=O)OC)cc(=O)n(CCCC)c1=O
InChIInChI=1S/C14H22N2O4.C2H6/c1-4-6-8-15-11(13(18)20-3)10-12(17)16(14(15)19)9-7-5-2;1-2/h10H,4-9H2,1-3H3;1-2H3
InChIKeyARWJOXVOYHSXGN-UHFFFAOYSA-N
XLogP2.42
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 1-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
CID 14028158
Orotic acid, 1,3-dimethyl-, methyl ester
CID 557715
2-Butenedioic acid,4-dioxopyrimidin-1-yl]-, diethyl ester, cis-
CID 5468905
Uracil,2-bis(ethoxycarbonyl)ethenyl]-3-propynyl-, (Z)-
CID 5469884
Maleic acid,4-dioxo-1H,3H-pyrimidinyl]-, diethyl ester
CID 5470767
Fumaric acid,4-dioxo-1H,3H-pyrimidinyl]-, diethyl ester
CID 5470768
Thymine,3-bis[1,2-bis(ethoxycarbonyl)ethenyl]-
CID 6382533
Ethyl 1-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
CID 130005141
Ethyl 1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylate
CID 362785
2-Butenedioic acid,4-dioxopyrimidin-1-yl-, diethyl ester, (E)-
CID 5468904
Uracil,2-bis(ethoxycarbonyl)ethenyl]-3-(2-propenyl)-, trans
CID 5468906
diethyl (E)-2-(5-methyl-2,4-dioxo-3-prop-2-enylpyrimidin-1-yl)but-2-enedioate
CID 5468907

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 1,3-dibutyl-2,6-dioxopyrimidine-4-carboxylate?
The IUPAC name of ethane;methyl 1,3-dibutyl-2,6-dioxopyrimidine-4-carboxylate (CID 145495617) is ethane;methyl 1,3-dibutyl-2,6-dioxopyrimidine-4-carboxylate.
What is the SMILES notation for ethane;methyl 1,3-dibutyl-2,6-dioxopyrimidine-4-carboxylate?
The canonical SMILES for ethane;methyl 1,3-dibutyl-2,6-dioxopyrimidine-4-carboxylate is CC.CCCCn1c(C(=O)OC)cc(=O)n(CCCC)c1=O.
What is the InChIKey of ethane;methyl 1,3-dibutyl-2,6-dioxopyrimidine-4-carboxylate?
The InChIKey is ARWJOXVOYHSXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4.C2H6/c1-4-6-8-15-11(13(18)20-3)10-12(17)16(14(15)19)9-7-5-2;1-2/h10H,4-9H2,1-3H3;1-2H3.
What are the key properties of ethane;methyl 1,3-dibutyl-2,6-dioxopyrimidine-4-carboxylate?
ethane;methyl 1,3-dibutyl-2,6-dioxopyrimidine-4-carboxylate has a molecular weight of 312.41 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 1,3-dibutyl-2,6-dioxopyrimidine-4-carboxylate is sourced from PubChem (CID 145495617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).