[4-[(2-benzylsulfanyl-6-methylpyrimidin-4-yl)amino]phenyl] 2-methylpropyl carbonate

C23H25N3O3S — CID 9149530

IUPAC[4-[(2-benzylsulfanyl-6-methylpyrimidin-4-yl)amino]phenyl] 2-methylpropyl carbonate
SMILESCc1cc(Nc2ccc(OC(=O)OCC(C)C)cc2)nc(SCc2ccccc2)n1
InChIInChI=1S/C23H25N3O3S/c1-16(2)14-28-23(27)29-20-11-9-19(10-12-20)25-21-13-17(3)24-22(26-21)30-15-18-7-5-4-6-8-18/h4-13,16H,14-15H2,1-3H3,(H,24,25,26)
InChIKeyXAHYNIVYYHJYSN-UHFFFAOYSA-N
MW423.54 g/mol
LogP5.99
Rot. Bonds8

About [4-[(2-benzylsulfanyl-6-methylpyrimidin-4-yl)amino]phenyl] 2-methylpropyl carbonate

[4-[(2-benzylsulfanyl-6-methylpyrimidin-4-yl)amino]phenyl] 2-methylpropyl carbonate (PubChem CID 9149530) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is [4-[(2-benzylsulfanyl-6-methylpyrimidin-4-yl)amino]phenyl] 2-methylpropyl carbonate.

Molecular Properties

Compound Name[4-[(2-benzylsulfanyl-6-methylpyrimidin-4-yl)amino]phenyl] 2-methylpropyl carbonate
PubChem CID9149530
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name[4-[(2-benzylsulfanyl-6-methylpyrimidin-4-yl)amino]phenyl] 2-methylpropyl carbonate
SMILESCc1cc(Nc2ccc(OC(=O)OCC(C)C)cc2)nc(SCc2ccccc2)n1
InChIInChI=1S/C23H25N3O3S/c1-16(2)14-28-23(27)29-20-11-9-19(10-12-20)25-21-13-17(3)24-22(26-21)30-15-18-7-5-4-6-8-18/h4-13,16H,14-15H2,1-3H3,(H,24,25,26)
InChIKeyXAHYNIVYYHJYSN-UHFFFAOYSA-N
XLogP5.99
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.54
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-anilino-6-methylpyrimidin-2-yl)sulfanylacetic acid
CID 82017684
2-benzylsulfanyl-4,6-dimethylpyrimidine
CID 716895
4-(4-anilino-6-methylpyrimidin-2-yl)sulfanylbutan-2-one
CID 5215057
[4-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]phenyl] 3-methylbutanoate
CID 9150134
2-benzylsulfanyl-6-methylpyrimidine-4-carboxylic acid
CID 107555108
2-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxyacetic acid
CID 70198672
2-[2-(dimethylamino)ethylsulfanyl]-6-methyl-N-phenylpyrimidin-4-amine
CID 4118530
4,6-dimethyl-2-[(4-propan-2-yloxyphenyl)methylsulfanyl]pyrimidine
CID 4620761
4-[[6-methyl-2-(4-propan-2-yloxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113194360
N-[(1R)-1-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]-2,2-dimethylpropanamide
CID 25286537
N-[(1S)-1-(2-benzylsulfanyl-6-methylpyrimidin-4-yl)oxy-2,2,2-trichloroethyl]-2,2-dimethylpropanamide
CID 25286534
2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenylpyrimidine
CID 27042561

Frequently Asked Questions

What is the IUPAC name of [4-[(2-benzylsulfanyl-6-methylpyrimidin-4-yl)amino]phenyl] 2-methylpropyl carbonate?
The IUPAC name of [4-[(2-benzylsulfanyl-6-methylpyrimidin-4-yl)amino]phenyl] 2-methylpropyl carbonate (CID 9149530) is [4-[(2-benzylsulfanyl-6-methylpyrimidin-4-yl)amino]phenyl] 2-methylpropyl carbonate.
What is the SMILES notation for [4-[(2-benzylsulfanyl-6-methylpyrimidin-4-yl)amino]phenyl] 2-methylpropyl carbonate?
The canonical SMILES for [4-[(2-benzylsulfanyl-6-methylpyrimidin-4-yl)amino]phenyl] 2-methylpropyl carbonate is Cc1cc(Nc2ccc(OC(=O)OCC(C)C)cc2)nc(SCc2ccccc2)n1.
What is the InChIKey of [4-[(2-benzylsulfanyl-6-methylpyrimidin-4-yl)amino]phenyl] 2-methylpropyl carbonate?
The InChIKey is XAHYNIVYYHJYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-16(2)14-28-23(27)29-20-11-9-19(10-12-20)25-21-13-17(3)24-22(26-21)30-15-18-7-5-4-6-8-18/h4-13,16H,14-15H2,1-3H3,(H,24,25,26).
What are the key properties of [4-[(2-benzylsulfanyl-6-methylpyrimidin-4-yl)amino]phenyl] 2-methylpropyl carbonate?
[4-[(2-benzylsulfanyl-6-methylpyrimidin-4-yl)amino]phenyl] 2-methylpropyl carbonate has a molecular weight of 423.54 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-benzylsulfanyl-6-methylpyrimidin-4-yl)amino]phenyl] 2-methylpropyl carbonate is sourced from PubChem (CID 9149530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).