5-fluoro-2-[4-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]pyrimidine

C16H18FN3 — CID 126453075

IUPAC5-fluoro-2-[4-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]pyrimidine
SMILESC[C@@H](c1ccc(-c2ncc(F)cn2)cc1)N1CCCC1
InChIInChI=1S/C16H18FN3/c1-12(20-8-2-3-9-20)13-4-6-14(7-5-13)16-18-10-15(17)11-19-16/h4-7,10-12H,2-3,8-9H2,1H3/t12-/m0/s1
InChIKeyIHDLJEBUILNDKB-LBPRGKRZSA-N
MW271.34 g/mol
LogP3.44
Rot. Bonds3

About 5-fluoro-2-[4-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]pyrimidine

5-fluoro-2-[4-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]pyrimidine (PubChem CID 126453075) has the molecular formula C16H18FN3 and a molecular weight of 271.34 g/mol. Its IUPAC name is 5-fluoro-2-[4-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]pyrimidine.

Molecular Properties

Compound Name5-fluoro-2-[4-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]pyrimidine
PubChem CID126453075
Molecular FormulaC16H18FN3
Molecular Weight271.34 g/mol
Exact Mass271.15
IUPAC Name5-fluoro-2-[4-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]pyrimidine
SMILESC[C@@H](c1ccc(-c2ncc(F)cn2)cc1)N1CCCC1
InChIInChI=1S/C16H18FN3/c1-12(20-8-2-3-9-20)13-4-6-14(7-5-13)16-18-10-15(17)11-19-16/h4-7,10-12H,2-3,8-9H2,1H3/t12-/m0/s1
InChIKeyIHDLJEBUILNDKB-LBPRGKRZSA-N
XLogP3.44
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[5-fluoro-2-[4-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]pyrimidin-4-yl]morpholine
CID 126433720
1-methyl-4-[4-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]pyrazole
CID 125436875
5-[4-[4-(1-pyrrolidin-1-ylethyl)phenyl]phenyl]-2H-tetrazole
CID 122558610
2-[4-[1-(disulfanyl)ethyl]phenyl]-5-fluoropyrimidine
CID 123572443
[5-fluoro-4-[4-[(1S)-1-piperidin-1-ylethyl]phenyl]-2-pyridinyl]methanol
CID 126432860
3-[4-[4-(1-pyrrolidin-1-ylethyl)phenyl]phenyl]pyridine
CID 11602342
5-cyclopropyl-1-methyl-3-[4-(1-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazole
CID 165417972
3-[4-(1-pyrrolidin-1-ylethyl)phenyl]-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 72902250
2-chloro-5-[4-(1-piperidin-1-ylethyl)phenyl]pyrazine
CID 50977546
3-[4-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1,2,5-thiadiazole
CID 126438753
2-[3-[4-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1,2,4-triazol-1-yl]acetic acid
CID 125440785
1-[1-[4-(4-fluorophenyl)phenyl]ethyl]piperazine
CID 22760403

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]pyrimidine?
The IUPAC name of 5-fluoro-2-[4-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]pyrimidine (CID 126453075) is 5-fluoro-2-[4-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]pyrimidine.
What is the SMILES notation for 5-fluoro-2-[4-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]pyrimidine?
The canonical SMILES for 5-fluoro-2-[4-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]pyrimidine is C[C@@H](c1ccc(-c2ncc(F)cn2)cc1)N1CCCC1.
What is the InChIKey of 5-fluoro-2-[4-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]pyrimidine?
The InChIKey is IHDLJEBUILNDKB-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18FN3/c1-12(20-8-2-3-9-20)13-4-6-14(7-5-13)16-18-10-15(17)11-19-16/h4-7,10-12H,2-3,8-9H2,1H3/t12-/m0/s1.
What are the key properties of 5-fluoro-2-[4-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]pyrimidine?
5-fluoro-2-[4-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]pyrimidine has a molecular weight of 271.34 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]pyrimidine is sourced from PubChem (CID 126453075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).