(5R)-3-[2-[(2,2-difluoro-7-methyl-1,3-benzodioxol-4-yl)oxy]pyrimidin-5-yl]-5-ethyl-5-methylimidazolidine-2,4-dione

C18H16F2N4O5 — CID 57410950

IUPAC(5R)-3-[2-[(2,2-difluoro-7-methyl-1,3-benzodioxol-4-yl)oxy]pyrimidin-5-yl]-5-ethyl-5-methylimidazolidine-2,4-dione
SMILESCC[C@@]1(C)NC(=O)N(c2cnc(Oc3ccc(C)c4c3OC(F)(F)O4)nc2)C1=O
InChIInChI=1S/C18H16F2N4O5/c1-4-17(3)14(25)24(16(26)23-17)10-7-21-15(22-8-10)27-11-6-5-9(2)12-13(11)29-18(19,20)28-12/h5-8H,4H2,1-3H3,(H,23,26)/t17-/m1/s1
InChIKeyMCSCOJJHSDROQX-QGZVFWFLSA-N
MW406.35 g/mol
LogP3.12
Rot. Bonds4

About (5R)-3-[2-[(2,2-difluoro-7-methyl-1,3-benzodioxol-4-yl)oxy]pyrimidin-5-yl]-5-ethyl-5-methylimidazolidine-2,4-dione

(5R)-3-[2-[(2,2-difluoro-7-methyl-1,3-benzodioxol-4-yl)oxy]pyrimidin-5-yl]-5-ethyl-5-methylimidazolidine-2,4-dione (PubChem CID 57410950) has the molecular formula C18H16F2N4O5 and a molecular weight of 406.35 g/mol. Its IUPAC name is (5R)-3-[2-[(2,2-difluoro-7-methyl-1,3-benzodioxol-4-yl)oxy]pyrimidin-5-yl]-5-ethyl-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-3-[2-[(2,2-difluoro-7-methyl-1,3-benzodioxol-4-yl)oxy]pyrimidin-5-yl]-5-ethyl-5-methylimidazolidine-2,4-dione
PubChem CID57410950
Molecular FormulaC18H16F2N4O5
Molecular Weight406.35 g/mol
Exact Mass406.11
IUPAC Name(5R)-3-[2-[(2,2-difluoro-7-methyl-1,3-benzodioxol-4-yl)oxy]pyrimidin-5-yl]-5-ethyl-5-methylimidazolidine-2,4-dione
SMILESCC[C@@]1(C)NC(=O)N(c2cnc(Oc3ccc(C)c4c3OC(F)(F)O4)nc2)C1=O
InChIInChI=1S/C18H16F2N4O5/c1-4-17(3)14(25)24(16(26)23-17)10-7-21-15(22-8-10)27-11-6-5-9(2)12-13(11)29-18(19,20)28-12/h5-8H,4H2,1-3H3,(H,23,26)/t17-/m1/s1
InChIKeyMCSCOJJHSDROQX-QGZVFWFLSA-N
XLogP3.12
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[2-[(2,2-difluoro-7-methyl-1,3-benzodioxol-4-yl)oxy]pyrimidin-5-yl]-5-ethyl-5-methylimidazolidine-2,4-dione?
The IUPAC name of (5R)-3-[2-[(2,2-difluoro-7-methyl-1,3-benzodioxol-4-yl)oxy]pyrimidin-5-yl]-5-ethyl-5-methylimidazolidine-2,4-dione (CID 57410950) is (5R)-3-[2-[(2,2-difluoro-7-methyl-1,3-benzodioxol-4-yl)oxy]pyrimidin-5-yl]-5-ethyl-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5R)-3-[2-[(2,2-difluoro-7-methyl-1,3-benzodioxol-4-yl)oxy]pyrimidin-5-yl]-5-ethyl-5-methylimidazolidine-2,4-dione?
The canonical SMILES for (5R)-3-[2-[(2,2-difluoro-7-methyl-1,3-benzodioxol-4-yl)oxy]pyrimidin-5-yl]-5-ethyl-5-methylimidazolidine-2,4-dione is CC[C@@]1(C)NC(=O)N(c2cnc(Oc3ccc(C)c4c3OC(F)(F)O4)nc2)C1=O.
What is the InChIKey of (5R)-3-[2-[(2,2-difluoro-7-methyl-1,3-benzodioxol-4-yl)oxy]pyrimidin-5-yl]-5-ethyl-5-methylimidazolidine-2,4-dione?
The InChIKey is MCSCOJJHSDROQX-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H16F2N4O5/c1-4-17(3)14(25)24(16(26)23-17)10-7-21-15(22-8-10)27-11-6-5-9(2)12-13(11)29-18(19,20)28-12/h5-8H,4H2,1-3H3,(H,23,26)/t17-/m1/s1.
What are the key properties of (5R)-3-[2-[(2,2-difluoro-7-methyl-1,3-benzodioxol-4-yl)oxy]pyrimidin-5-yl]-5-ethyl-5-methylimidazolidine-2,4-dione?
(5R)-3-[2-[(2,2-difluoro-7-methyl-1,3-benzodioxol-4-yl)oxy]pyrimidin-5-yl]-5-ethyl-5-methylimidazolidine-2,4-dione has a molecular weight of 406.35 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[2-[(2,2-difluoro-7-methyl-1,3-benzodioxol-4-yl)oxy]pyrimidin-5-yl]-5-ethyl-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 57410950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).