1-[1-[2,6-difluoro-4-(4-methyl-6-propoxypyrimidin-2-yl)phenyl]pyrrolidin-3-yl]propan-2-one

C21H25F2N3O2 — CID 148863100

IUPAC1-[1-[2,6-difluoro-4-(4-methyl-6-propoxypyrimidin-2-yl)phenyl]pyrrolidin-3-yl]propan-2-one
SMILESCCCOc1cc(C)nc(-c2cc(F)c(N3CCC(CC(C)=O)C3)c(F)c2)n1
InChIInChI=1S/C21H25F2N3O2/c1-4-7-28-19-8-13(2)24-21(25-19)16-10-17(22)20(18(23)11-16)26-6-5-15(12-26)9-14(3)27/h8,10-11,15H,4-7,9,12H2,1-3H3
InChIKeyOZSCTIWJNSLJPQ-UHFFFAOYSA-N
MW389.45 g/mol
LogP4.32
Rot. Bonds7

About 1-[1-[2,6-difluoro-4-(4-methyl-6-propoxypyrimidin-2-yl)phenyl]pyrrolidin-3-yl]propan-2-one

1-[1-[2,6-difluoro-4-(4-methyl-6-propoxypyrimidin-2-yl)phenyl]pyrrolidin-3-yl]propan-2-one (PubChem CID 148863100) has the molecular formula C21H25F2N3O2 and a molecular weight of 389.45 g/mol. Its IUPAC name is 1-[1-[2,6-difluoro-4-(4-methyl-6-propoxypyrimidin-2-yl)phenyl]pyrrolidin-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-[2,6-difluoro-4-(4-methyl-6-propoxypyrimidin-2-yl)phenyl]pyrrolidin-3-yl]propan-2-one
PubChem CID148863100
Molecular FormulaC21H25F2N3O2
Molecular Weight389.45 g/mol
Exact Mass389.19
IUPAC Name1-[1-[2,6-difluoro-4-(4-methyl-6-propoxypyrimidin-2-yl)phenyl]pyrrolidin-3-yl]propan-2-one
SMILESCCCOc1cc(C)nc(-c2cc(F)c(N3CCC(CC(C)=O)C3)c(F)c2)n1
InChIInChI=1S/C21H25F2N3O2/c1-4-7-28-19-8-13(2)24-21(25-19)16-10-17(22)20(18(23)11-16)26-6-5-15(12-26)9-14(3)27/h8,10-11,15H,4-7,9,12H2,1-3H3
InChIKeyOZSCTIWJNSLJPQ-UHFFFAOYSA-N
XLogP4.32
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2,6-difluoro-4-(4-methyl-6-propoxypyrimidin-2-yl)phenyl]pyrrolidin-3-yl]propan-2-one?
The IUPAC name of 1-[1-[2,6-difluoro-4-(4-methyl-6-propoxypyrimidin-2-yl)phenyl]pyrrolidin-3-yl]propan-2-one (CID 148863100) is 1-[1-[2,6-difluoro-4-(4-methyl-6-propoxypyrimidin-2-yl)phenyl]pyrrolidin-3-yl]propan-2-one.
What is the SMILES notation for 1-[1-[2,6-difluoro-4-(4-methyl-6-propoxypyrimidin-2-yl)phenyl]pyrrolidin-3-yl]propan-2-one?
The canonical SMILES for 1-[1-[2,6-difluoro-4-(4-methyl-6-propoxypyrimidin-2-yl)phenyl]pyrrolidin-3-yl]propan-2-one is CCCOc1cc(C)nc(-c2cc(F)c(N3CCC(CC(C)=O)C3)c(F)c2)n1.
What is the InChIKey of 1-[1-[2,6-difluoro-4-(4-methyl-6-propoxypyrimidin-2-yl)phenyl]pyrrolidin-3-yl]propan-2-one?
The InChIKey is OZSCTIWJNSLJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O2/c1-4-7-28-19-8-13(2)24-21(25-19)16-10-17(22)20(18(23)11-16)26-6-5-15(12-26)9-14(3)27/h8,10-11,15H,4-7,9,12H2,1-3H3.
What are the key properties of 1-[1-[2,6-difluoro-4-(4-methyl-6-propoxypyrimidin-2-yl)phenyl]pyrrolidin-3-yl]propan-2-one?
1-[1-[2,6-difluoro-4-(4-methyl-6-propoxypyrimidin-2-yl)phenyl]pyrrolidin-3-yl]propan-2-one has a molecular weight of 389.45 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2,6-difluoro-4-(4-methyl-6-propoxypyrimidin-2-yl)phenyl]pyrrolidin-3-yl]propan-2-one is sourced from PubChem (CID 148863100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).