1-[2-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-yl]pyrimidin-4-yl]-N,N-dimethylmethanamine

C18H22F2N4 — CID 110117198

IUPAC1-[2-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-yl]pyrimidin-4-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccnc(C2CCCN2Cc2cccc(F)c2F)n1
InChIInChI=1S/C18H22F2N4/c1-23(2)12-14-8-9-21-18(22-14)16-7-4-10-24(16)11-13-5-3-6-15(19)17(13)20/h3,5-6,8-9,16H,4,7,10-12H2,1-2H3
InChIKeyKFSKWBQXLCLXQS-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.15
Rot. Bonds5

About 1-[2-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-yl]pyrimidin-4-yl]-N,N-dimethylmethanamine

1-[2-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-yl]pyrimidin-4-yl]-N,N-dimethylmethanamine (PubChem CID 110117198) has the molecular formula C18H22F2N4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 1-[2-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-yl]pyrimidin-4-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[2-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-yl]pyrimidin-4-yl]-N,N-dimethylmethanamine
PubChem CID110117198
Molecular FormulaC18H22F2N4
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name1-[2-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-yl]pyrimidin-4-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccnc(C2CCCN2Cc2cccc(F)c2F)n1
InChIInChI=1S/C18H22F2N4/c1-23(2)12-14-8-9-21-18(22-14)16-7-4-10-24(16)11-13-5-3-6-15(19)17(13)20/h3,5-6,8-9,16H,4,7,10-12H2,1-2H3
InChIKeyKFSKWBQXLCLXQS-UHFFFAOYSA-N
XLogP3.15
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-yl]pyrimidin-4-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[2-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-yl]pyrimidin-4-yl]-N,N-dimethylmethanamine (CID 110117198) is 1-[2-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-yl]pyrimidin-4-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[2-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-yl]pyrimidin-4-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[2-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-yl]pyrimidin-4-yl]-N,N-dimethylmethanamine is CN(C)Cc1ccnc(C2CCCN2Cc2cccc(F)c2F)n1.
What is the InChIKey of 1-[2-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-yl]pyrimidin-4-yl]-N,N-dimethylmethanamine?
The InChIKey is KFSKWBQXLCLXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4/c1-23(2)12-14-8-9-21-18(22-14)16-7-4-10-24(16)11-13-5-3-6-15(19)17(13)20/h3,5-6,8-9,16H,4,7,10-12H2,1-2H3.
What are the key properties of 1-[2-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-yl]pyrimidin-4-yl]-N,N-dimethylmethanamine?
1-[2-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-yl]pyrimidin-4-yl]-N,N-dimethylmethanamine has a molecular weight of 332.40 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-yl]pyrimidin-4-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 110117198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).