N-[(5-chloro-2-ethoxyphenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine

C18H24ClN3OS — CID 6485552

IUPACN-[(5-chloro-2-ethoxyphenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine
SMILESCCOc1ccc(Cl)cc1CNCCCSc1nc(C)cc(C)n1
InChIInChI=1S/C18H24ClN3OS/c1-4-23-17-7-6-16(19)11-15(17)12-20-8-5-9-24-18-21-13(2)10-14(3)22-18/h6-7,10-11,20H,4-5,8-9,12H2,1-3H3
InChIKeyPBPLMXZTKKHCIJ-UHFFFAOYSA-N
MW365.93 g/mol
LogP4.42
Rot. Bonds9

About N-[(5-chloro-2-ethoxyphenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine

N-[(5-chloro-2-ethoxyphenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine (PubChem CID 6485552) has the molecular formula C18H24ClN3OS and a molecular weight of 365.93 g/mol. Its IUPAC name is N-[(5-chloro-2-ethoxyphenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-ethoxyphenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine
PubChem CID6485552
Molecular FormulaC18H24ClN3OS
Molecular Weight365.93 g/mol
Exact Mass365.13
IUPAC NameN-[(5-chloro-2-ethoxyphenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine
SMILESCCOc1ccc(Cl)cc1CNCCCSc1nc(C)cc(C)n1
InChIInChI=1S/C18H24ClN3OS/c1-4-23-17-7-6-16(19)11-15(17)12-20-8-5-9-24-18-21-13(2)10-14(3)22-18/h6-7,10-11,20H,4-5,8-9,12H2,1-3H3
InChIKeyPBPLMXZTKKHCIJ-UHFFFAOYSA-N
XLogP4.42
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.93
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-ethoxyphenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine?
The IUPAC name of N-[(5-chloro-2-ethoxyphenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine (CID 6485552) is N-[(5-chloro-2-ethoxyphenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine.
What is the SMILES notation for N-[(5-chloro-2-ethoxyphenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine?
The canonical SMILES for N-[(5-chloro-2-ethoxyphenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine is CCOc1ccc(Cl)cc1CNCCCSc1nc(C)cc(C)n1.
What is the InChIKey of N-[(5-chloro-2-ethoxyphenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine?
The InChIKey is PBPLMXZTKKHCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3OS/c1-4-23-17-7-6-16(19)11-15(17)12-20-8-5-9-24-18-21-13(2)10-14(3)22-18/h6-7,10-11,20H,4-5,8-9,12H2,1-3H3.
What are the key properties of N-[(5-chloro-2-ethoxyphenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine?
N-[(5-chloro-2-ethoxyphenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine has a molecular weight of 365.93 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-ethoxyphenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine is sourced from PubChem (CID 6485552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).