2-[(4-fluorophenoxy)methyl]-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidine

C17H20FN3O3S — CID 95415991

IUPAC2-[(4-fluorophenoxy)methyl]-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidine
SMILESCS(=O)(=O)c1cnc(COc2ccc(F)cc2)nc1[C@H]1CCCNC1
InChIInChI=1S/C17H20FN3O3S/c1-25(22,23)15-10-20-16(11-24-14-6-4-13(18)5-7-14)21-17(15)12-3-2-8-19-9-12/h4-7,10,12,19H,2-3,8-9,11H2,1H3/t12-/m0/s1
InChIKeyQXJWCSITPPORMN-LBPRGKRZSA-N
MW365.43 g/mol
LogP2.07
Rot. Bonds5

About 2-[(4-fluorophenoxy)methyl]-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidine

2-[(4-fluorophenoxy)methyl]-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidine (PubChem CID 95415991) has the molecular formula C17H20FN3O3S and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[(4-fluorophenoxy)methyl]-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidine.

Molecular Properties

Compound Name2-[(4-fluorophenoxy)methyl]-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidine
PubChem CID95415991
Molecular FormulaC17H20FN3O3S
Molecular Weight365.43 g/mol
Exact Mass365.12
IUPAC Name2-[(4-fluorophenoxy)methyl]-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidine
SMILESCS(=O)(=O)c1cnc(COc2ccc(F)cc2)nc1[C@H]1CCCNC1
InChIInChI=1S/C17H20FN3O3S/c1-25(22,23)15-10-20-16(11-24-14-6-4-13(18)5-7-14)21-17(15)12-3-2-8-19-9-12/h4-7,10,12,19H,2-3,8-9,11H2,1H3/t12-/m0/s1
InChIKeyQXJWCSITPPORMN-LBPRGKRZSA-N
XLogP2.07
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US9669034, 67 (rac)-4-[4-Fluoro-2-(pyridin-2-ylmethoxy)phenyl]-N-{3-[(S-methylsulfonimidoyl)methyl]phenyl}-1,3,5-triazin-2-amine
CID 71618465
4-(4-Methoxyphenyl)-5-(methylsulfonyl)-2-phenylpyrimidine
CID 1488336
7-[3-(4-methylsulfonylphenoxy)propyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 53600128
4-Methyl-6-[(3-methylsulfonylphenoxy)methyl]-2-pyridin-2-ylpyrimidine
CID 127037664
4-Methyl-6-[(4-methylsulfonylphenoxy)methyl]-2-pyridin-2-ylpyrimidine
CID 127039747
4-Methyl-6-[(2-methylsulfonylphenoxy)methyl]-2-pyridin-2-ylpyrimidine
CID 127042705
5-(Ethoxymethyl)-4-[1-(5-fluoro-2-methoxybenzenesulfonyl)piperidin-4-YL]-2-methylpyrimidine
CID 132449904
5-fluoro-2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine
CID 44608530
5-fluoro-2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyridine
CID 44608861
5-Ethyl-2-(4-(6-((2-fluoro-4-(methylsulfonyl)phenoxy)methyl)pyridin-2-yl)piperidin-1-yl)pyrimidine
CID 44612243
N-[[5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-2-pyridinyl]methyl]-2-fluoro-4-methylsulfonylaniline
CID 46198830
N-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyphenyl]methyl]-2-fluoro-4-methylsulfonylaniline
CID 46199437

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenoxy)methyl]-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidine?
The IUPAC name of 2-[(4-fluorophenoxy)methyl]-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidine (CID 95415991) is 2-[(4-fluorophenoxy)methyl]-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidine.
What is the SMILES notation for 2-[(4-fluorophenoxy)methyl]-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidine?
The canonical SMILES for 2-[(4-fluorophenoxy)methyl]-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidine is CS(=O)(=O)c1cnc(COc2ccc(F)cc2)nc1[C@H]1CCCNC1.
What is the InChIKey of 2-[(4-fluorophenoxy)methyl]-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidine?
The InChIKey is QXJWCSITPPORMN-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20FN3O3S/c1-25(22,23)15-10-20-16(11-24-14-6-4-13(18)5-7-14)21-17(15)12-3-2-8-19-9-12/h4-7,10,12,19H,2-3,8-9,11H2,1H3/t12-/m0/s1.
What are the key properties of 2-[(4-fluorophenoxy)methyl]-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidine?
2-[(4-fluorophenoxy)methyl]-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidine has a molecular weight of 365.43 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenoxy)methyl]-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidine is sourced from PubChem (CID 95415991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).