4-[4-[(2S)-3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-2-hydroxypropoxy]phenyl]butan-2-one

C25H28ClN3O3S — CID 25331684

IUPAC4-[4-[(2S)-3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-2-hydroxypropoxy]phenyl]butan-2-one
SMILESCCc1nc(SC[C@@H](O)COc2ccc(CCC(C)=O)cc2)nc(N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C25H28ClN3O3S/c1-3-22-23(18-8-10-19(26)11-9-18)24(27)29-25(28-22)33-15-20(31)14-32-21-12-6-17(7-13-21)5-4-16(2)30/h6-13,20,31H,3-5,14-15H2,1-2H3,(H2,27,28,29)/t20-/m0/s1
InChIKeyDSEPNZDLPSRLPT-FQEVSTJZSA-N
MW486.04 g/mol
LogP5.00
Rot. Bonds11

About 4-[4-[(2S)-3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-2-hydroxypropoxy]phenyl]butan-2-one

4-[4-[(2S)-3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-2-hydroxypropoxy]phenyl]butan-2-one (PubChem CID 25331684) has the molecular formula C25H28ClN3O3S and a molecular weight of 486.04 g/mol. Its IUPAC name is 4-[4-[(2S)-3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-2-hydroxypropoxy]phenyl]butan-2-one.

Molecular Properties

Compound Name4-[4-[(2S)-3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-2-hydroxypropoxy]phenyl]butan-2-one
PubChem CID25331684
Molecular FormulaC25H28ClN3O3S
Molecular Weight486.04 g/mol
Exact Mass485.15
IUPAC Name4-[4-[(2S)-3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-2-hydroxypropoxy]phenyl]butan-2-one
SMILESCCc1nc(SC[C@@H](O)COc2ccc(CCC(C)=O)cc2)nc(N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C25H28ClN3O3S/c1-3-22-23(18-8-10-19(26)11-9-18)24(27)29-25(28-22)33-15-20(31)14-32-21-12-6-17(7-13-21)5-4-16(2)30/h6-13,20,31H,3-5,14-15H2,1-2H3,(H2,27,28,29)/t20-/m0/s1
InChIKeyDSEPNZDLPSRLPT-FQEVSTJZSA-N
XLogP5.00
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.04
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(1S)-2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-1-phenylethanol
CID 25331771
5-(4-chlorophenyl)-6-ethyl-2-ethylsulfanylpyrimidin-4-amine
CID 24670027
4-[4-[2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]butan-2-one
CID 51223278
4-[4-(3-ethoxy-2-hydroxypropoxy)phenyl]butan-2-one
CID 63932166
2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-(3-propan-2-yloxypropyl)acetamide
CID 24670123
2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide
CID 42941801
[(2R)-2-hydroxy-3-[4-(3-oxobutyl)phenoxy]propyl]-dipropylazanium
CID 2093135
(2R)-1-(4-chlorophenoxy)-3-(4-methylphenyl)sulfanylpropan-2-ol
CID 35672224
2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 24670096
4-[4-[(4,6-diamino-1,3,5-triazin-2-yl)methoxy]phenyl]butan-2-one
CID 9353837
2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 32889749
4-[4-[2-(2-fluorophenyl)-2-hydroxyethoxy]phenyl]butan-2-one
CID 110885738

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-2-hydroxypropoxy]phenyl]butan-2-one?
The IUPAC name of 4-[4-[(2S)-3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-2-hydroxypropoxy]phenyl]butan-2-one (CID 25331684) is 4-[4-[(2S)-3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-2-hydroxypropoxy]phenyl]butan-2-one.
What is the SMILES notation for 4-[4-[(2S)-3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-2-hydroxypropoxy]phenyl]butan-2-one?
The canonical SMILES for 4-[4-[(2S)-3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-2-hydroxypropoxy]phenyl]butan-2-one is CCc1nc(SC[C@@H](O)COc2ccc(CCC(C)=O)cc2)nc(N)c1-c1ccc(Cl)cc1.
What is the InChIKey of 4-[4-[(2S)-3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-2-hydroxypropoxy]phenyl]butan-2-one?
The InChIKey is DSEPNZDLPSRLPT-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28ClN3O3S/c1-3-22-23(18-8-10-19(26)11-9-18)24(27)29-25(28-22)33-15-20(31)14-32-21-12-6-17(7-13-21)5-4-16(2)30/h6-13,20,31H,3-5,14-15H2,1-2H3,(H2,27,28,29)/t20-/m0/s1.
What are the key properties of 4-[4-[(2S)-3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-2-hydroxypropoxy]phenyl]butan-2-one?
4-[4-[(2S)-3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-2-hydroxypropoxy]phenyl]butan-2-one has a molecular weight of 486.04 g/mol, XLogP of 5.00, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-3-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-2-hydroxypropoxy]phenyl]butan-2-one is sourced from PubChem (CID 25331684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).