5-butyl-2-[4-[(2R)-4-(4-methylsulfinylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine

C24H35N3O2S — CID 143923526

IUPAC5-butyl-2-[4-[(2R)-4-(4-methylsulfinylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine
SMILESCCCCc1cnc(N2CCC([C@H](C)CCOc3ccc(S(C)=O)cc3)CC2)nc1
InChIInChI=1S/C24H35N3O2S/c1-4-5-6-20-17-25-24(26-18-20)27-14-11-21(12-15-27)19(2)13-16-29-22-7-9-23(10-8-22)30(3)28/h7-10,17-19,21H,4-6,11-16H2,1-3H3/t19-,30?/m1/s1
InChIKeyQRMOPHVKNZSYHY-HZRSZRRBSA-N
MW429.63 g/mol
LogP4.88
Rot. Bonds10

About 5-butyl-2-[4-[(2R)-4-(4-methylsulfinylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine

5-butyl-2-[4-[(2R)-4-(4-methylsulfinylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine (PubChem CID 143923526) has the molecular formula C24H35N3O2S and a molecular weight of 429.63 g/mol. Its IUPAC name is 5-butyl-2-[4-[(2R)-4-(4-methylsulfinylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-butyl-2-[4-[(2R)-4-(4-methylsulfinylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine
PubChem CID143923526
Molecular FormulaC24H35N3O2S
Molecular Weight429.63 g/mol
Exact Mass429.24
IUPAC Name5-butyl-2-[4-[(2R)-4-(4-methylsulfinylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine
SMILESCCCCc1cnc(N2CCC([C@H](C)CCOc3ccc(S(C)=O)cc3)CC2)nc1
InChIInChI=1S/C24H35N3O2S/c1-4-5-6-20-17-25-24(26-18-20)27-14-11-21(12-15-27)19(2)13-16-29-22-7-9-23(10-8-22)30(3)28/h7-10,17-19,21H,4-6,11-16H2,1-3H3/t19-,30?/m1/s1
InChIKeyQRMOPHVKNZSYHY-HZRSZRRBSA-N
XLogP4.88
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.63
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-2-[4-[3-methyl-5-(4-methylsulfinylphenoxy)pentan-2-yl]piperidin-1-yl]pyrimidine
CID 71165000
5-ethyl-2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine
CID 44608534
5-ethyl-2-[4-[4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine
CID 75081193
3-[4-[(2R)-4-(4-methylsulfinylphenoxy)butan-2-yl]piperidin-1-yl]-5-(oxan-4-yl)-1,2,4-oxadiazole
CID 143923734
2-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]phenyl]cyclopropane-1-carboxylic acid
CID 71667058
3-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]phenyl]-3-pyridin-4-ylpropanoic acid
CID 71666921
1-dodecoxy-4-[(S)-methylsulfinyl]benzene
CID 98141576
2-fluoro-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]aniline
CID 77106350
3-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]-2-cyanophenyl]propanoic acid
CID 71666633
1-(5-hexylpyrimidin-2-yl)piperidin-4-amine
CID 103278601
5-(methoxymethyl)-3-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]-1,2,4-oxadiazole
CID 44610385
5-butyl-2-[4-(3-methylpentoxy)phenyl]pyrimidine
CID 67815863

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[4-[(2R)-4-(4-methylsulfinylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-butyl-2-[4-[(2R)-4-(4-methylsulfinylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine (CID 143923526) is 5-butyl-2-[4-[(2R)-4-(4-methylsulfinylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-butyl-2-[4-[(2R)-4-(4-methylsulfinylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-butyl-2-[4-[(2R)-4-(4-methylsulfinylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine is CCCCc1cnc(N2CCC([C@H](C)CCOc3ccc(S(C)=O)cc3)CC2)nc1.
What is the InChIKey of 5-butyl-2-[4-[(2R)-4-(4-methylsulfinylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine?
The InChIKey is QRMOPHVKNZSYHY-HZRSZRRBSA-N. The full InChI is InChI=1S/C24H35N3O2S/c1-4-5-6-20-17-25-24(26-18-20)27-14-11-21(12-15-27)19(2)13-16-29-22-7-9-23(10-8-22)30(3)28/h7-10,17-19,21H,4-6,11-16H2,1-3H3/t19-,30?/m1/s1.
What are the key properties of 5-butyl-2-[4-[(2R)-4-(4-methylsulfinylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine?
5-butyl-2-[4-[(2R)-4-(4-methylsulfinylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine has a molecular weight of 429.63 g/mol, XLogP of 4.88, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[4-[(2R)-4-(4-methylsulfinylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 143923526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).