1-[[3,5-difluoro-4-(2-methylpyrimidin-5-yl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine

C18H22F2N4 — CID 11674361

IUPAC1-[[3,5-difluoro-4-(2-methylpyrimidin-5-yl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
SMILESCc1ncc(-c2c(F)cc(CN3CCC(N(C)C)C3)cc2F)cn1
InChIInChI=1S/C18H22F2N4/c1-12-21-8-14(9-22-12)18-16(19)6-13(7-17(18)20)10-24-5-4-15(11-24)23(2)3/h6-9,15H,4-5,10-11H2,1-3H3
InChIKeyMGEILIWHEJNGSL-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.87
Rot. Bonds4

About 1-[[3,5-difluoro-4-(2-methylpyrimidin-5-yl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine

1-[[3,5-difluoro-4-(2-methylpyrimidin-5-yl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine (PubChem CID 11674361) has the molecular formula C18H22F2N4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 1-[[3,5-difluoro-4-(2-methylpyrimidin-5-yl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[[3,5-difluoro-4-(2-methylpyrimidin-5-yl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
PubChem CID11674361
Molecular FormulaC18H22F2N4
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name1-[[3,5-difluoro-4-(2-methylpyrimidin-5-yl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
SMILESCc1ncc(-c2c(F)cc(CN3CCC(N(C)C)C3)cc2F)cn1
InChIInChI=1S/C18H22F2N4/c1-12-21-8-14(9-22-12)18-16(19)6-13(7-17(18)20)10-24-5-4-15(11-24)23(2)3/h6-9,15H,4-5,10-11H2,1-3H3
InChIKeyMGEILIWHEJNGSL-UHFFFAOYSA-N
XLogP2.87
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-difluoro-4-(2-methylpyrimidin-5-yl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine?
The IUPAC name of 1-[[3,5-difluoro-4-(2-methylpyrimidin-5-yl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine (CID 11674361) is 1-[[3,5-difluoro-4-(2-methylpyrimidin-5-yl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine.
What is the SMILES notation for 1-[[3,5-difluoro-4-(2-methylpyrimidin-5-yl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine?
The canonical SMILES for 1-[[3,5-difluoro-4-(2-methylpyrimidin-5-yl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine is Cc1ncc(-c2c(F)cc(CN3CCC(N(C)C)C3)cc2F)cn1.
What is the InChIKey of 1-[[3,5-difluoro-4-(2-methylpyrimidin-5-yl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine?
The InChIKey is MGEILIWHEJNGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4/c1-12-21-8-14(9-22-12)18-16(19)6-13(7-17(18)20)10-24-5-4-15(11-24)23(2)3/h6-9,15H,4-5,10-11H2,1-3H3.
What are the key properties of 1-[[3,5-difluoro-4-(2-methylpyrimidin-5-yl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine?
1-[[3,5-difluoro-4-(2-methylpyrimidin-5-yl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine has a molecular weight of 332.40 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-difluoro-4-(2-methylpyrimidin-5-yl)phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 11674361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).