trans-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate

C13H17N3O5 — CID 2400830

IUPACtrans-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
SMILESC[C@@H]1C[C@H]1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C13H17N3O5/c1-6-4-7(6)12(19)21-5-8(17)9-10(14)15(2)13(20)16(3)11(9)18/h6-7H,4-5,14H2,1-3H3/t6-,7-/m1/s1
InChIKeyJCOWOUXBDIJURD-RNFRBKRXSA-N
MW295.30 g/mol
LogP-0.95
Rot. Bonds4

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

trans-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate (PubChem CID 2400830) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is trans-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
PubChem CID2400830
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Nametrans-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
SMILESC[C@@H]1C[C@H]1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C13H17N3O5/c1-6-4-7(6)12(19)21-5-8(17)9-10(14)15(2)13(20)16(3)11(9)18/h6-7H,4-5,14H2,1-3H3/t6-,7-/m1/s1
InChIKeyJCOWOUXBDIJURD-RNFRBKRXSA-N
XLogP-0.95
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-0.95
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-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of trans-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate (CID 2400830) is trans-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate is C[C@@H]1C[C@H]1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O.
What is the InChIKey of trans-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The InChIKey is JCOWOUXBDIJURD-RNFRBKRXSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-6-4-7(6)12(19)21-5-8(17)9-10(14)15(2)13(20)16(3)11(9)18/h6-7H,4-5,14H2,1-3H3/t6-,7-/m1/s1.
What are the key properties of trans-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
trans-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate has a molecular weight of 295.30 g/mol, XLogP of -0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 2400830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).