2-amino-N-[1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidin-3-yl]acetamide

C20H24BrF2N5O3 — CID 87799695

IUPAC2-amino-N-[1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidin-3-yl]acetamide
SMILESCC(C)n1c(N2CCC(NC(=O)CN)C2)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C20H24BrF2N5O3/c1-11(2)28-19(30)17(21)18(31-10-12-3-4-13(22)7-15(12)23)26-20(28)27-6-5-14(9-27)25-16(29)8-24/h3-4,7,11,14H,5-6,8-10,24H2,1-2H3,(H,25,29)
InChIKeyDKRUQNJXGKONHK-UHFFFAOYSA-N
MW500.34 g/mol
LogP2.10
Rot. Bonds7

About 2-amino-N-[1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidin-3-yl]acetamide

2-amino-N-[1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidin-3-yl]acetamide (PubChem CID 87799695) has the molecular formula C20H24BrF2N5O3 and a molecular weight of 500.34 g/mol. Its IUPAC name is 2-amino-N-[1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-amino-N-[1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidin-3-yl]acetamide
PubChem CID87799695
Molecular FormulaC20H24BrF2N5O3
Molecular Weight500.34 g/mol
Exact Mass499.10
IUPAC Name2-amino-N-[1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidin-3-yl]acetamide
SMILESCC(C)n1c(N2CCC(NC(=O)CN)C2)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C20H24BrF2N5O3/c1-11(2)28-19(30)17(21)18(31-10-12-3-4-13(22)7-15(12)23)26-20(28)27-6-5-14(9-27)25-16(29)8-24/h3-4,7,11,14H,5-6,8-10,24H2,1-2H3,(H,25,29)
InChIKeyDKRUQNJXGKONHK-UHFFFAOYSA-N
XLogP2.10
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.34
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-amino-N-[1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidin-3-yl]acetamide (CID 87799695) is 2-amino-N-[1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-amino-N-[1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-amino-N-[1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidin-3-yl]acetamide is CC(C)n1c(N2CCC(NC(=O)CN)C2)nc(OCc2ccc(F)cc2F)c(Br)c1=O.
What is the InChIKey of 2-amino-N-[1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidin-3-yl]acetamide?
The InChIKey is DKRUQNJXGKONHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrF2N5O3/c1-11(2)28-19(30)17(21)18(31-10-12-3-4-13(22)7-15(12)23)26-20(28)27-6-5-14(9-27)25-16(29)8-24/h3-4,7,11,14H,5-6,8-10,24H2,1-2H3,(H,25,29).
What are the key properties of 2-amino-N-[1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidin-3-yl]acetamide?
2-amino-N-[1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 500.34 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 87799695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).