[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl pentanoate

C14H20N2O6 — CID 44582045

IUPAC[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl pentanoate
SMILESCCCCC(=O)OC[C@@H]1OC[C@H](n2cc(C)c(=O)[nH]c2=O)O1
InChIInChI=1S/C14H20N2O6/c1-3-4-5-11(17)20-8-12-21-7-10(22-12)16-6-9(2)13(18)15-14(16)19/h6,10,12H,3-5,7-8H2,1-2H3,(H,15,18,19)/t10-,12-/m1/s1
InChIKeyDOIJDVXSDUVNIL-ZYHUDNBSSA-N
MW312.32 g/mol
LogP0.45
Rot. Bonds6

About [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl pentanoate

[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl pentanoate (PubChem CID 44582045) has the molecular formula C14H20N2O6 and a molecular weight of 312.32 g/mol. Its IUPAC name is [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl pentanoate.

Molecular Properties

Compound Name[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl pentanoate
PubChem CID44582045
Molecular FormulaC14H20N2O6
Molecular Weight312.32 g/mol
Exact Mass312.13
IUPAC Name[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl pentanoate
SMILESCCCCC(=O)OC[C@@H]1OC[C@H](n2cc(C)c(=O)[nH]c2=O)O1
InChIInChI=1S/C14H20N2O6/c1-3-4-5-11(17)20-8-12-21-7-10(22-12)16-6-9(2)13(18)15-14(16)19/h6,10,12H,3-5,7-8H2,1-2H3,(H,15,18,19)/t10-,12-/m1/s1
InChIKeyDOIJDVXSDUVNIL-ZYHUDNBSSA-N
XLogP0.45
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl pentanoate?
The IUPAC name of [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl pentanoate (CID 44582045) is [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl pentanoate.
What is the SMILES notation for [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl pentanoate?
The canonical SMILES for [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl pentanoate is CCCCC(=O)OC[C@@H]1OC[C@H](n2cc(C)c(=O)[nH]c2=O)O1.
What is the InChIKey of [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl pentanoate?
The InChIKey is DOIJDVXSDUVNIL-ZYHUDNBSSA-N. The full InChI is InChI=1S/C14H20N2O6/c1-3-4-5-11(17)20-8-12-21-7-10(22-12)16-6-9(2)13(18)15-14(16)19/h6,10,12H,3-5,7-8H2,1-2H3,(H,15,18,19)/t10-,12-/m1/s1.
What are the key properties of [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl pentanoate?
[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl pentanoate has a molecular weight of 312.32 g/mol, XLogP of 0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methyl pentanoate is sourced from PubChem (CID 44582045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).