[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

C21H31N5O6 — CID 2568930

IUPAC[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)c2c(C)noc2C)c(=O)[nH]c1=O
InChIInChI=1S/C21H31N5O6/c1-6-7-9-26-18(22)17(19(28)23-21(26)30)25(10-8-12(2)3)15(27)11-31-20(29)16-13(4)24-32-14(16)5/h12H,6-11,22H2,1-5H3,(H,23,28,30)
InChIKeyRXHGFZKRATXLEW-UHFFFAOYSA-N
MW449.51 g/mol
LogP1.76
Rot. Bonds10

About [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (PubChem CID 2568930) has the molecular formula C21H31N5O6 and a molecular weight of 449.51 g/mol. Its IUPAC name is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
PubChem CID2568930
Molecular FormulaC21H31N5O6
Molecular Weight449.51 g/mol
Exact Mass449.23
IUPAC Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)c2c(C)noc2C)c(=O)[nH]c1=O
InChIInChI=1S/C21H31N5O6/c1-6-7-9-26-18(22)17(19(28)23-21(26)30)25(10-8-12(2)3)15(27)11-31-20(29)16-13(4)24-32-14(16)5/h12H,6-11,22H2,1-5H3,(H,23,28,30)
InChIKeyRXHGFZKRATXLEW-UHFFFAOYSA-N
XLogP1.76
TPSA153.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (CID 2568930) is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is CCCCn1c(N)c(N(CCC(C)C)C(=O)COC(=O)c2c(C)noc2C)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The InChIKey is RXHGFZKRATXLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O6/c1-6-7-9-26-18(22)17(19(28)23-21(26)30)25(10-8-12(2)3)15(27)11-31-20(29)16-13(4)24-32-14(16)5/h12H,6-11,22H2,1-5H3,(H,23,28,30).
What are the key properties of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate has a molecular weight of 449.51 g/mol, XLogP of 1.76, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 2568930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).