4-(2-chloro-6-methylphenoxy)-N-[3-(methoxyamino)phenyl]sulfanyl-6-(2-methylphenyl)pyrimidin-2-amine

C25H23ClN4O2S — CID 167004889

IUPAC4-(2-chloro-6-methylphenoxy)-N-[3-(methoxyamino)phenyl]sulfanyl-6-(2-methylphenyl)pyrimidin-2-amine
SMILESCONc1cccc(SNc2nc(Oc3c(C)cccc3Cl)cc(-c3ccccc3C)n2)c1
InChIInChI=1S/C25H23ClN4O2S/c1-16-8-4-5-12-20(16)22-15-23(32-24-17(2)9-6-13-21(24)26)28-25(27-22)30-33-19-11-7-10-18(14-19)29-31-3/h4-15,29H,1-3H3,(H,27,28,30)
InChIKeyFMJLUKPRDKSLKT-UHFFFAOYSA-N
MW479.01 g/mol
LogP7.30
Rot. Bonds8

About 4-(2-chloro-6-methylphenoxy)-N-[3-(methoxyamino)phenyl]sulfanyl-6-(2-methylphenyl)pyrimidin-2-amine

4-(2-chloro-6-methylphenoxy)-N-[3-(methoxyamino)phenyl]sulfanyl-6-(2-methylphenyl)pyrimidin-2-amine (PubChem CID 167004889) has the molecular formula C25H23ClN4O2S and a molecular weight of 479.01 g/mol. Its IUPAC name is 4-(2-chloro-6-methylphenoxy)-N-[3-(methoxyamino)phenyl]sulfanyl-6-(2-methylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(2-chloro-6-methylphenoxy)-N-[3-(methoxyamino)phenyl]sulfanyl-6-(2-methylphenyl)pyrimidin-2-amine
PubChem CID167004889
Molecular FormulaC25H23ClN4O2S
Molecular Weight479.01 g/mol
Exact Mass478.12
IUPAC Name4-(2-chloro-6-methylphenoxy)-N-[3-(methoxyamino)phenyl]sulfanyl-6-(2-methylphenyl)pyrimidin-2-amine
SMILESCONc1cccc(SNc2nc(Oc3c(C)cccc3Cl)cc(-c3ccccc3C)n2)c1
InChIInChI=1S/C25H23ClN4O2S/c1-16-8-4-5-12-20(16)22-15-23(32-24-17(2)9-6-13-21(24)26)28-25(27-22)30-33-19-11-7-10-18(14-19)29-31-3/h4-15,29H,1-3H3,(H,27,28,30)
InChIKeyFMJLUKPRDKSLKT-UHFFFAOYSA-N
XLogP7.30
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.01
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-methylphenoxy)-N-[3-(methoxyamino)phenyl]sulfanyl-6-(2-methylphenyl)pyrimidin-2-amine?
The IUPAC name of 4-(2-chloro-6-methylphenoxy)-N-[3-(methoxyamino)phenyl]sulfanyl-6-(2-methylphenyl)pyrimidin-2-amine (CID 167004889) is 4-(2-chloro-6-methylphenoxy)-N-[3-(methoxyamino)phenyl]sulfanyl-6-(2-methylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(2-chloro-6-methylphenoxy)-N-[3-(methoxyamino)phenyl]sulfanyl-6-(2-methylphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-(2-chloro-6-methylphenoxy)-N-[3-(methoxyamino)phenyl]sulfanyl-6-(2-methylphenyl)pyrimidin-2-amine is CONc1cccc(SNc2nc(Oc3c(C)cccc3Cl)cc(-c3ccccc3C)n2)c1.
What is the InChIKey of 4-(2-chloro-6-methylphenoxy)-N-[3-(methoxyamino)phenyl]sulfanyl-6-(2-methylphenyl)pyrimidin-2-amine?
The InChIKey is FMJLUKPRDKSLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O2S/c1-16-8-4-5-12-20(16)22-15-23(32-24-17(2)9-6-13-21(24)26)28-25(27-22)30-33-19-11-7-10-18(14-19)29-31-3/h4-15,29H,1-3H3,(H,27,28,30).
What are the key properties of 4-(2-chloro-6-methylphenoxy)-N-[3-(methoxyamino)phenyl]sulfanyl-6-(2-methylphenyl)pyrimidin-2-amine?
4-(2-chloro-6-methylphenoxy)-N-[3-(methoxyamino)phenyl]sulfanyl-6-(2-methylphenyl)pyrimidin-2-amine has a molecular weight of 479.01 g/mol, XLogP of 7.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-methylphenoxy)-N-[3-(methoxyamino)phenyl]sulfanyl-6-(2-methylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 167004889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).