2-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one

C18H21BrF2N4O2 — CID 11512393

IUPAC2-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
SMILESCC(C)n1c(N2CC[C@@H](N)C2)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C18H21BrF2N4O2/c1-10(2)25-17(26)15(19)16(23-18(25)24-6-5-13(22)8-24)27-9-11-3-4-12(20)7-14(11)21/h3-4,7,10,13H,5-6,8-9,22H2,1-2H3/t13-/m1/s1
InChIKeySFBKYINOYJCDFW-CYBMUJFWSA-N
MW443.29 g/mol
LogP2.98
Rot. Bonds5

About 2-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one

2-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one (PubChem CID 11512393) has the molecular formula C18H21BrF2N4O2 and a molecular weight of 443.29 g/mol. Its IUPAC name is 2-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
PubChem CID11512393
Molecular FormulaC18H21BrF2N4O2
Molecular Weight443.29 g/mol
Exact Mass442.08
IUPAC Name2-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
SMILESCC(C)n1c(N2CC[C@@H](N)C2)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C18H21BrF2N4O2/c1-10(2)25-17(26)15(19)16(23-18(25)24-6-5-13(22)8-24)27-9-11-3-4-12(20)7-14(11)21/h3-4,7,10,13H,5-6,8-9,22H2,1-2H3/t13-/m1/s1
InChIKeySFBKYINOYJCDFW-CYBMUJFWSA-N
XLogP2.98
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.29
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one?
The IUPAC name of 2-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one (CID 11512393) is 2-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 2-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 2-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one is CC(C)n1c(N2CC[C@@H](N)C2)nc(OCc2ccc(F)cc2F)c(Br)c1=O.
What is the InChIKey of 2-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one?
The InChIKey is SFBKYINOYJCDFW-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21BrF2N4O2/c1-10(2)25-17(26)15(19)16(23-18(25)24-6-5-13(22)8-24)27-9-11-3-4-12(20)7-14(11)21/h3-4,7,10,13H,5-6,8-9,22H2,1-2H3/t13-/m1/s1.
What are the key properties of 2-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one?
2-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one has a molecular weight of 443.29 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 11512393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).