4-(tert-butylamino)-2-(3-methylbutylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile

C23H32N4O3S — CID 164517381

IUPAC4-(tert-butylamino)-2-(3-methylbutylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(SCCC(C)C)nc(NC(C)(C)C)c2C#N)cc(OC)c1OC
InChIInChI=1S/C23H32N4O3S/c1-14(2)9-10-31-22-25-19(16(13-24)21(26-22)27-23(3,4)5)15-11-17(28-6)20(30-8)18(12-15)29-7/h11-12,14H,9-10H2,1-8H3,(H,25,26,27)
InChIKeyXYHDCIKRPAVUQT-UHFFFAOYSA-N
MW444.60 g/mol
LogP5.39
Rot. Bonds9

About 4-(tert-butylamino)-2-(3-methylbutylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile

4-(tert-butylamino)-2-(3-methylbutylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (PubChem CID 164517381) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is 4-(tert-butylamino)-2-(3-methylbutylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(tert-butylamino)-2-(3-methylbutylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
PubChem CID164517381
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC Name4-(tert-butylamino)-2-(3-methylbutylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(SCCC(C)C)nc(NC(C)(C)C)c2C#N)cc(OC)c1OC
InChIInChI=1S/C23H32N4O3S/c1-14(2)9-10-31-22-25-19(16(13-24)21(26-22)27-23(3,4)5)15-11-17(28-6)20(30-8)18(12-15)29-7/h11-12,14H,9-10H2,1-8H3,(H,25,26,27)
InChIKeyXYHDCIKRPAVUQT-UHFFFAOYSA-N
XLogP5.39
TPSA89.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylamino)-2-(3-methylbutylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-(tert-butylamino)-2-(3-methylbutylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (CID 164517381) is 4-(tert-butylamino)-2-(3-methylbutylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(tert-butylamino)-2-(3-methylbutylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(tert-butylamino)-2-(3-methylbutylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is COc1cc(-c2nc(SCCC(C)C)nc(NC(C)(C)C)c2C#N)cc(OC)c1OC.
What is the InChIKey of 4-(tert-butylamino)-2-(3-methylbutylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The InChIKey is XYHDCIKRPAVUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-14(2)9-10-31-22-25-19(16(13-24)21(26-22)27-23(3,4)5)15-11-17(28-6)20(30-8)18(12-15)29-7/h11-12,14H,9-10H2,1-8H3,(H,25,26,27).
What are the key properties of 4-(tert-butylamino)-2-(3-methylbutylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
4-(tert-butylamino)-2-(3-methylbutylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile has a molecular weight of 444.60 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylamino)-2-(3-methylbutylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 164517381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).