5-[(2-chloro-3,5-dimethoxyphenyl)iminomethyl]-N-ethyl-2-methylsulfanylpyrimidin-4-amine

C16H19ClN4O2S — CID 68859265

IUPAC5-[(2-chloro-3,5-dimethoxyphenyl)iminomethyl]-N-ethyl-2-methylsulfanylpyrimidin-4-amine
SMILESCCNc1nc(SC)ncc1/C=N/c1cc(OC)cc(OC)c1Cl
InChIInChI=1S/C16H19ClN4O2S/c1-5-18-15-10(9-20-16(21-15)24-4)8-19-12-6-11(22-2)7-13(23-3)14(12)17/h6-9H,5H2,1-4H3,(H,18,20,21)/b19-8+
InChIKeyTYYISYFEKSVPNH-UFWORHAWSA-N
MW366.87 g/mol
LogP4.05
Rot. Bonds7

About 5-[(2-chloro-3,5-dimethoxyphenyl)iminomethyl]-N-ethyl-2-methylsulfanylpyrimidin-4-amine

5-[(2-chloro-3,5-dimethoxyphenyl)iminomethyl]-N-ethyl-2-methylsulfanylpyrimidin-4-amine (PubChem CID 68859265) has the molecular formula C16H19ClN4O2S and a molecular weight of 366.87 g/mol. Its IUPAC name is 5-[(2-chloro-3,5-dimethoxyphenyl)iminomethyl]-N-ethyl-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name5-[(2-chloro-3,5-dimethoxyphenyl)iminomethyl]-N-ethyl-2-methylsulfanylpyrimidin-4-amine
PubChem CID68859265
Molecular FormulaC16H19ClN4O2S
Molecular Weight366.87 g/mol
Exact Mass366.09
IUPAC Name5-[(2-chloro-3,5-dimethoxyphenyl)iminomethyl]-N-ethyl-2-methylsulfanylpyrimidin-4-amine
SMILESCCNc1nc(SC)ncc1/C=N/c1cc(OC)cc(OC)c1Cl
InChIInChI=1S/C16H19ClN4O2S/c1-5-18-15-10(9-20-16(21-15)24-4)8-19-12-6-11(22-2)7-13(23-3)14(12)17/h6-9H,5H2,1-4H3,(H,18,20,21)/b19-8+
InChIKeyTYYISYFEKSVPNH-UFWORHAWSA-N
XLogP4.05
TPSA68.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.87
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-3,5-dimethoxyphenyl)iminomethyl]-N-ethyl-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 5-[(2-chloro-3,5-dimethoxyphenyl)iminomethyl]-N-ethyl-2-methylsulfanylpyrimidin-4-amine (CID 68859265) is 5-[(2-chloro-3,5-dimethoxyphenyl)iminomethyl]-N-ethyl-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 5-[(2-chloro-3,5-dimethoxyphenyl)iminomethyl]-N-ethyl-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 5-[(2-chloro-3,5-dimethoxyphenyl)iminomethyl]-N-ethyl-2-methylsulfanylpyrimidin-4-amine is CCNc1nc(SC)ncc1/C=N/c1cc(OC)cc(OC)c1Cl.
What is the InChIKey of 5-[(2-chloro-3,5-dimethoxyphenyl)iminomethyl]-N-ethyl-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is TYYISYFEKSVPNH-UFWORHAWSA-N. The full InChI is InChI=1S/C16H19ClN4O2S/c1-5-18-15-10(9-20-16(21-15)24-4)8-19-12-6-11(22-2)7-13(23-3)14(12)17/h6-9H,5H2,1-4H3,(H,18,20,21)/b19-8+.
What are the key properties of 5-[(2-chloro-3,5-dimethoxyphenyl)iminomethyl]-N-ethyl-2-methylsulfanylpyrimidin-4-amine?
5-[(2-chloro-3,5-dimethoxyphenyl)iminomethyl]-N-ethyl-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 366.87 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-3,5-dimethoxyphenyl)iminomethyl]-N-ethyl-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 68859265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).