(2S)-1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidine-2-carboxamide

C19H21BrF2N4O3 — CID 11561880

IUPAC(2S)-1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)n1c(N2CCC[C@H]2C(N)=O)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C19H21BrF2N4O3/c1-10(2)26-18(28)15(20)17(29-9-11-5-6-12(21)8-13(11)22)24-19(26)25-7-3-4-14(25)16(23)27/h5-6,8,10,14H,3-4,7,9H2,1-2H3,(H2,23,27)/t14-/m0/s1
InChIKeyXGXJJWDDONBHML-AWEZNQCLSA-N
MW471.30 g/mol
LogP2.90
Rot. Bonds6

About (2S)-1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 11561880) has the molecular formula C19H21BrF2N4O3 and a molecular weight of 471.30 g/mol. Its IUPAC name is (2S)-1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidine-2-carboxamide
PubChem CID11561880
Molecular FormulaC19H21BrF2N4O3
Molecular Weight471.30 g/mol
Exact Mass470.08
IUPAC Name(2S)-1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)n1c(N2CCC[C@H]2C(N)=O)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C19H21BrF2N4O3/c1-10(2)26-18(28)15(20)17(29-9-11-5-6-12(21)8-13(11)22)24-19(26)25-7-3-4-14(25)16(23)27/h5-6,8,10,14H,3-4,7,9H2,1-2H3,(H2,23,27)/t14-/m0/s1
InChIKeyXGXJJWDDONBHML-AWEZNQCLSA-N
XLogP2.90
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.30
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidine-2-carboxamide (CID 11561880) is (2S)-1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidine-2-carboxamide is CC(C)n1c(N2CCC[C@H]2C(N)=O)nc(OCc2ccc(F)cc2F)c(Br)c1=O.
What is the InChIKey of (2S)-1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is XGXJJWDDONBHML-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21BrF2N4O3/c1-10(2)26-18(28)15(20)17(29-9-11-5-6-12(21)8-13(11)22)24-19(26)25-7-3-4-14(25)16(23)27/h5-6,8,10,14H,3-4,7,9H2,1-2H3,(H2,23,27)/t14-/m0/s1.
What are the key properties of (2S)-1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 471.30 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11561880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).