4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-methylpyrimidin-5-yl]-3-methylphenol

C16H18FN3O — CID 130459327

IUPAC4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-methylpyrimidin-5-yl]-3-methylphenol
SMILESCc1cc(O)ccc1-c1c(C)ncnc1N1CC[C@H](F)C1
InChIInChI=1S/C16H18FN3O/c1-10-7-13(21)3-4-14(10)15-11(2)18-9-19-16(15)20-6-5-12(17)8-20/h3-4,7,9,12,21H,5-6,8H2,1-2H3/t12-/m0/s1
InChIKeyBPCFCEJDZHCGJY-LBPRGKRZSA-N
MW287.34 g/mol
LogP3.01
Rot. Bonds2

About 4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-methylpyrimidin-5-yl]-3-methylphenol

4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-methylpyrimidin-5-yl]-3-methylphenol (PubChem CID 130459327) has the molecular formula C16H18FN3O and a molecular weight of 287.34 g/mol. Its IUPAC name is 4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-methylpyrimidin-5-yl]-3-methylphenol.

Molecular Properties

Compound Name4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-methylpyrimidin-5-yl]-3-methylphenol
PubChem CID130459327
Molecular FormulaC16H18FN3O
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Name4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-methylpyrimidin-5-yl]-3-methylphenol
SMILESCc1cc(O)ccc1-c1c(C)ncnc1N1CC[C@H](F)C1
InChIInChI=1S/C16H18FN3O/c1-10-7-13(21)3-4-14(10)15-11(2)18-9-19-16(15)20-6-5-12(17)8-20/h3-4,7,9,12,21H,5-6,8H2,1-2H3/t12-/m0/s1
InChIKeyBPCFCEJDZHCGJY-LBPRGKRZSA-N
XLogP3.01
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2,4-dimethylphenyl)-4-(3-fluoroazetidin-1-yl)-6-methylpyrimidine
CID 130459243
5-(4-ethoxy-2-methylphenyl)-4-(3-methoxypyrrolidin-1-yl)-6-methylpyrimidine
CID 123472594
5-(4-methoxy-2-methylphenyl)-4-methyl-6-pyrrolidin-1-ylpyrimidine
CID 118448880
4-(4-methoxy-6-methylpyrimidin-5-yl)-3-methylphenol
CID 130459465
4-[4-[4-(3-fluoroazetidin-1-yl)-6-methylpyrimidin-5-yl]-3-methylphenoxy]furo[3,2-c]pyridine
CID 130442551
6-[(3S)-3-fluoropyrrolidin-1-yl]-11,13-dimethyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
CID 138676950
1-[5-(4-furo[3,2-c]pyridin-4-yloxy-2-methylphenyl)-6-methylpyrimidin-4-yl]azetidin-3-ol
CID 130442517
4-(3-fluoropyrrolidin-1-yl)-7-(1-methylpyrazol-4-yl)quinazoline
CID 176978877
1-[1-(5-fluoro-6-methylpyrimidin-4-yl)pyrrolidin-3-yl]ethanol
CID 103990092
5-chloro-2-[8-(3-fluoropyrrolidin-1-yl)imidazo[1,2-d][1,2,4]triazin-5-yl]phenol
CID 177182465
5-(3-fluoropiperidin-1-yl)-2-methylpyridine
CID 156752811
ethyl 2-(3-fluoropyrrolidin-1-yl)pyridine-3-carboxylate
CID 123284983

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-methylpyrimidin-5-yl]-3-methylphenol?
The IUPAC name of 4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-methylpyrimidin-5-yl]-3-methylphenol (CID 130459327) is 4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-methylpyrimidin-5-yl]-3-methylphenol.
What is the SMILES notation for 4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-methylpyrimidin-5-yl]-3-methylphenol?
The canonical SMILES for 4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-methylpyrimidin-5-yl]-3-methylphenol is Cc1cc(O)ccc1-c1c(C)ncnc1N1CC[C@H](F)C1.
What is the InChIKey of 4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-methylpyrimidin-5-yl]-3-methylphenol?
The InChIKey is BPCFCEJDZHCGJY-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18FN3O/c1-10-7-13(21)3-4-14(10)15-11(2)18-9-19-16(15)20-6-5-12(17)8-20/h3-4,7,9,12,21H,5-6,8H2,1-2H3/t12-/m0/s1.
What are the key properties of 4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-methylpyrimidin-5-yl]-3-methylphenol?
4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-methylpyrimidin-5-yl]-3-methylphenol has a molecular weight of 287.34 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-methylpyrimidin-5-yl]-3-methylphenol is sourced from PubChem (CID 130459327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).