N-[[2-[(2,6-dichlorophenyl)methyl]-6-methylpyrimidin-4-yl]methyl]propan-1-amine

C16H19Cl2N3 — CID 62746219

IUPACN-[[2-[(2,6-dichlorophenyl)methyl]-6-methylpyrimidin-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(C)nc(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C16H19Cl2N3/c1-3-7-19-10-12-8-11(2)20-16(21-12)9-13-14(17)5-4-6-15(13)18/h4-6,8,19H,3,7,9-10H2,1-2H3
InChIKeyCXBSGLGPUZBAFM-UHFFFAOYSA-N
MW324.26 g/mol
LogP4.18
Rot. Bonds6

About N-[[2-[(2,6-dichlorophenyl)methyl]-6-methylpyrimidin-4-yl]methyl]propan-1-amine

N-[[2-[(2,6-dichlorophenyl)methyl]-6-methylpyrimidin-4-yl]methyl]propan-1-amine (PubChem CID 62746219) has the molecular formula C16H19Cl2N3 and a molecular weight of 324.26 g/mol. Its IUPAC name is N-[[2-[(2,6-dichlorophenyl)methyl]-6-methylpyrimidin-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[(2,6-dichlorophenyl)methyl]-6-methylpyrimidin-4-yl]methyl]propan-1-amine
PubChem CID62746219
Molecular FormulaC16H19Cl2N3
Molecular Weight324.26 g/mol
Exact Mass323.10
IUPAC NameN-[[2-[(2,6-dichlorophenyl)methyl]-6-methylpyrimidin-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(C)nc(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C16H19Cl2N3/c1-3-7-19-10-12-8-11(2)20-16(21-12)9-13-14(17)5-4-6-15(13)18/h4-6,8,19H,3,7,9-10H2,1-2H3
InChIKeyCXBSGLGPUZBAFM-UHFFFAOYSA-N
XLogP4.18
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[2-[(2,6-dichlorophenyl)methyl]-6-methylpyrimidin-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[(2,6-dichlorophenyl)methyl]-6-methylpyrimidin-4-yl]methyl]propan-1-amine (CID 62746219) is N-[[2-[(2,6-dichlorophenyl)methyl]-6-methylpyrimidin-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[(2,6-dichlorophenyl)methyl]-6-methylpyrimidin-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[(2,6-dichlorophenyl)methyl]-6-methylpyrimidin-4-yl]methyl]propan-1-amine is CCCNCc1cc(C)nc(Cc2c(Cl)cccc2Cl)n1.
What is the InChIKey of N-[[2-[(2,6-dichlorophenyl)methyl]-6-methylpyrimidin-4-yl]methyl]propan-1-amine?
The InChIKey is CXBSGLGPUZBAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2N3/c1-3-7-19-10-12-8-11(2)20-16(21-12)9-13-14(17)5-4-6-15(13)18/h4-6,8,19H,3,7,9-10H2,1-2H3.
What are the key properties of N-[[2-[(2,6-dichlorophenyl)methyl]-6-methylpyrimidin-4-yl]methyl]propan-1-amine?
N-[[2-[(2,6-dichlorophenyl)methyl]-6-methylpyrimidin-4-yl]methyl]propan-1-amine has a molecular weight of 324.26 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2,6-dichlorophenyl)methyl]-6-methylpyrimidin-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 62746219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).