trans-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate

C16H23N3O5 — CID 7777255

IUPACtrans-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
SMILESCC(C)Cn1c(N)c(C(=O)COC(=O)[C@H]2C[C@@H]2C)c(=O)n(C)c1=O
InChIInChI=1S/C16H23N3O5/c1-8(2)6-19-13(17)12(14(21)18(4)16(19)23)11(20)7-24-15(22)10-5-9(10)3/h8-10H,5-7,17H2,1-4H3/t9-,10-/m0/s1
InChIKeyMOIAWYICKGLFSW-UWVGGRQHSA-N
MW337.38 g/mol
LogP0.17
Rot. Bonds6

About trans-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate

trans-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate (PubChem CID 7777255) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is trans-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
PubChem CID7777255
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Nametrans-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
SMILESCC(C)Cn1c(N)c(C(=O)COC(=O)[C@H]2C[C@@H]2C)c(=O)n(C)c1=O
InChIInChI=1S/C16H23N3O5/c1-8(2)6-19-13(17)12(14(21)18(4)16(19)23)11(20)7-24-15(22)10-5-9(10)3/h8-10H,5-7,17H2,1-4H3/t9-,10-/m0/s1
InChIKeyMOIAWYICKGLFSW-UWVGGRQHSA-N
XLogP0.17
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of trans-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of trans-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate (CID 7777255) is trans-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate is CC(C)Cn1c(N)c(C(=O)COC(=O)[C@H]2C[C@@H]2C)c(=O)n(C)c1=O.
What is the InChIKey of trans-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
The InChIKey is MOIAWYICKGLFSW-UWVGGRQHSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-8(2)6-19-13(17)12(14(21)18(4)16(19)23)11(20)7-24-15(22)10-5-9(10)3/h8-10H,5-7,17H2,1-4H3/t9-,10-/m0/s1.
What are the key properties of trans-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
trans-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 0.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 7777255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).