[4-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]phenyl] 3-methylbutanoate

C22H23N3O2S — CID 9150134

IUPAC[4-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]phenyl] 3-methylbutanoate
SMILESCSc1nc(Nc2ccc(OC(=O)CC(C)C)cc2)cc(-c2ccccc2)n1
InChIInChI=1S/C22H23N3O2S/c1-15(2)13-21(26)27-18-11-9-17(10-12-18)23-20-14-19(24-22(25-20)28-3)16-7-5-4-6-8-16/h4-12,14-15H,13H2,1-3H3,(H,23,24,25)
InChIKeyWPPWXPVQSFIGFW-UHFFFAOYSA-N
MW393.51 g/mol
LogP5.56
Rot. Bonds7

About [4-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]phenyl] 3-methylbutanoate

[4-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]phenyl] 3-methylbutanoate (PubChem CID 9150134) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is [4-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]phenyl] 3-methylbutanoate.

Molecular Properties

Compound Name[4-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]phenyl] 3-methylbutanoate
PubChem CID9150134
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name[4-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]phenyl] 3-methylbutanoate
SMILESCSc1nc(Nc2ccc(OC(=O)CC(C)C)cc2)cc(-c2ccccc2)n1
InChIInChI=1S/C22H23N3O2S/c1-15(2)13-21(26)27-18-11-9-17(10-12-18)23-20-14-19(24-22(25-20)28-3)16-7-5-4-6-8-16/h4-12,14-15H,13H2,1-3H3,(H,23,24,25)
InChIKeyWPPWXPVQSFIGFW-UHFFFAOYSA-N
XLogP5.56
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]benzoic acid
CID 71352960
[4-(3-methylbutylamino)phenyl] 3-methylbutanoate
CID 82531862
N-(2-methylsulfanyl-6-phenylpyrimidin-4-yl)-1H-indazol-6-amine
CID 9151035
[4-[(2-benzylsulfanyl-6-methylpyrimidin-4-yl)amino]phenyl] 2-methylpropyl carbonate
CID 9149530
[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl] propanoate
CID 9149585
[3-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl] propanoate
CID 9148786
2-N-benzyl-4-N-(4-methoxyphenyl)-6-phenylpyrimidine-2,4-diamine
CID 112936904
2-N-[(2R)-butan-2-yl]-4-N-(4-ethoxyphenyl)-6-phenylpyrimidine-2,4-diamine
CID 124750208
2-N-cyclopropyl-6-phenyl-4-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112933194
N-[4-[[2-(butan-2-ylamino)-6-phenylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112934051
N-[4-[[2-[[(2S)-butan-2-yl]amino]-6-phenylpyrimidin-4-yl]amino]phenyl]acetamide
CID 124748906
4-[[6-(4-methylphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-yl]amino]phenol
CID 26833781

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]phenyl] 3-methylbutanoate?
The IUPAC name of [4-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]phenyl] 3-methylbutanoate (CID 9150134) is [4-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]phenyl] 3-methylbutanoate.
What is the SMILES notation for [4-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]phenyl] 3-methylbutanoate?
The canonical SMILES for [4-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]phenyl] 3-methylbutanoate is CSc1nc(Nc2ccc(OC(=O)CC(C)C)cc2)cc(-c2ccccc2)n1.
What is the InChIKey of [4-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]phenyl] 3-methylbutanoate?
The InChIKey is WPPWXPVQSFIGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-15(2)13-21(26)27-18-11-9-17(10-12-18)23-20-14-19(24-22(25-20)28-3)16-7-5-4-6-8-16/h4-12,14-15H,13H2,1-3H3,(H,23,24,25).
What are the key properties of [4-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]phenyl] 3-methylbutanoate?
[4-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]phenyl] 3-methylbutanoate has a molecular weight of 393.51 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]phenyl] 3-methylbutanoate is sourced from PubChem (CID 9150134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).