4-[(2S)-1-benzylpyrrolidin-2-yl]-5-(3-fluorophenyl)-N,N-dimethylpyrimidin-2-amine

C23H25FN4 — CID 95836542

IUPAC4-[(2S)-1-benzylpyrrolidin-2-yl]-5-(3-fluorophenyl)-N,N-dimethylpyrimidin-2-amine
SMILESCN(C)c1ncc(-c2cccc(F)c2)c([C@@H]2CCCN2Cc2ccccc2)n1
InChIInChI=1S/C23H25FN4/c1-27(2)23-25-15-20(18-10-6-11-19(24)14-18)22(26-23)21-12-7-13-28(21)16-17-8-4-3-5-9-17/h3-6,8-11,14-15,21H,7,12-13,16H2,1-2H3/t21-/m0/s1
InChIKeyORALPPFYWUVJMJ-NRFANRHFSA-N
MW376.48 g/mol
LogP4.69
Rot. Bonds5

About 4-[(2S)-1-benzylpyrrolidin-2-yl]-5-(3-fluorophenyl)-N,N-dimethylpyrimidin-2-amine

4-[(2S)-1-benzylpyrrolidin-2-yl]-5-(3-fluorophenyl)-N,N-dimethylpyrimidin-2-amine (PubChem CID 95836542) has the molecular formula C23H25FN4 and a molecular weight of 376.48 g/mol. Its IUPAC name is 4-[(2S)-1-benzylpyrrolidin-2-yl]-5-(3-fluorophenyl)-N,N-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(2S)-1-benzylpyrrolidin-2-yl]-5-(3-fluorophenyl)-N,N-dimethylpyrimidin-2-amine
PubChem CID95836542
Molecular FormulaC23H25FN4
Molecular Weight376.48 g/mol
Exact Mass376.21
IUPAC Name4-[(2S)-1-benzylpyrrolidin-2-yl]-5-(3-fluorophenyl)-N,N-dimethylpyrimidin-2-amine
SMILESCN(C)c1ncc(-c2cccc(F)c2)c([C@@H]2CCCN2Cc2ccccc2)n1
InChIInChI=1S/C23H25FN4/c1-27(2)23-25-15-20(18-10-6-11-19(24)14-18)22(26-23)21-12-7-13-28(21)16-17-8-4-3-5-9-17/h3-6,8-11,14-15,21H,7,12-13,16H2,1-2H3/t21-/m0/s1
InChIKeyORALPPFYWUVJMJ-NRFANRHFSA-N
XLogP4.69
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-N,N-dimethyl-5-phenylpyrimidin-2-amine
CID 92616640
4-[(2S)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-5-(3-fluorophenyl)-N,N-dimethylpyrimidin-2-amine
CID 92616351
4-[(2S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-5-(3-fluorophenyl)-N,N-dimethylpyrimidin-2-amine
CID 92615311
3-[2-(dimethylamino)-4-[1-[(4-fluorophenyl)methyl]piperidin-2-yl]pyrimidin-5-yl]benzamide
CID 110266291
5-(4-chlorophenyl)-N,N-dimethyl-4-[1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]pyrimidin-2-amine
CID 110266191
4-[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-2-yl]-5-(4-fluorophenyl)-N,N-dimethylpyrimidin-2-amine
CID 110266401
5-(3-fluorophenyl)-4-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-N,N-dimethylpyrimidin-2-amine
CID 110266628
4-[2-(dimethylamino)-4-[(2R)-1-[(2-fluorophenyl)methyl]pyrrolidin-2-yl]pyrimidin-5-yl]benzamide
CID 92616642
1-[(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
CID 92616354
4-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-5-(3-methoxyphenyl)-N,N-dimethylpyrimidin-2-amine
CID 110266195
5-(3-methoxyphenyl)-N,N-dimethyl-4-[(2R)-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]pyrimidin-2-amine
CID 124951654
4-[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]-5-(3-chlorophenyl)-N,N-dimethylpyrimidin-2-amine
CID 92616128

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-benzylpyrrolidin-2-yl]-5-(3-fluorophenyl)-N,N-dimethylpyrimidin-2-amine?
The IUPAC name of 4-[(2S)-1-benzylpyrrolidin-2-yl]-5-(3-fluorophenyl)-N,N-dimethylpyrimidin-2-amine (CID 95836542) is 4-[(2S)-1-benzylpyrrolidin-2-yl]-5-(3-fluorophenyl)-N,N-dimethylpyrimidin-2-amine.
What is the SMILES notation for 4-[(2S)-1-benzylpyrrolidin-2-yl]-5-(3-fluorophenyl)-N,N-dimethylpyrimidin-2-amine?
The canonical SMILES for 4-[(2S)-1-benzylpyrrolidin-2-yl]-5-(3-fluorophenyl)-N,N-dimethylpyrimidin-2-amine is CN(C)c1ncc(-c2cccc(F)c2)c([C@@H]2CCCN2Cc2ccccc2)n1.
What is the InChIKey of 4-[(2S)-1-benzylpyrrolidin-2-yl]-5-(3-fluorophenyl)-N,N-dimethylpyrimidin-2-amine?
The InChIKey is ORALPPFYWUVJMJ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H25FN4/c1-27(2)23-25-15-20(18-10-6-11-19(24)14-18)22(26-23)21-12-7-13-28(21)16-17-8-4-3-5-9-17/h3-6,8-11,14-15,21H,7,12-13,16H2,1-2H3/t21-/m0/s1.
What are the key properties of 4-[(2S)-1-benzylpyrrolidin-2-yl]-5-(3-fluorophenyl)-N,N-dimethylpyrimidin-2-amine?
4-[(2S)-1-benzylpyrrolidin-2-yl]-5-(3-fluorophenyl)-N,N-dimethylpyrimidin-2-amine has a molecular weight of 376.48 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-benzylpyrrolidin-2-yl]-5-(3-fluorophenyl)-N,N-dimethylpyrimidin-2-amine is sourced from PubChem (CID 95836542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).