N-[[2-(3,4-dichlorophenyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine

C15H17Cl2N3 — CID 81492623

IUPACN-[[2-(3,4-dichlorophenyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(C)nc(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C15H17Cl2N3/c1-3-6-18-9-12-7-10(2)19-15(20-12)11-4-5-13(16)14(17)8-11/h4-5,7-8,18H,3,6,9H2,1-2H3
InChIKeyXHNBKVSXYJZNJZ-UHFFFAOYSA-N
MW310.23 g/mol
LogP4.26
Rot. Bonds5

About N-[[2-(3,4-dichlorophenyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine

N-[[2-(3,4-dichlorophenyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine (PubChem CID 81492623) has the molecular formula C15H17Cl2N3 and a molecular weight of 310.23 g/mol. Its IUPAC name is N-[[2-(3,4-dichlorophenyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(3,4-dichlorophenyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine
PubChem CID81492623
Molecular FormulaC15H17Cl2N3
Molecular Weight310.23 g/mol
Exact Mass309.08
IUPAC NameN-[[2-(3,4-dichlorophenyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(C)nc(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C15H17Cl2N3/c1-3-6-18-9-12-7-10(2)19-15(20-12)11-4-5-13(16)14(17)8-11/h4-5,7-8,18H,3,6,9H2,1-2H3
InChIKeyXHNBKVSXYJZNJZ-UHFFFAOYSA-N
XLogP4.26
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 54.26
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-(3,4-dichlorophenyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(3,4-dichlorophenyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine (CID 81492623) is N-[[2-(3,4-dichlorophenyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(3,4-dichlorophenyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(3,4-dichlorophenyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine is CCCNCc1cc(C)nc(-c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of N-[[2-(3,4-dichlorophenyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine?
The InChIKey is XHNBKVSXYJZNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2N3/c1-3-6-18-9-12-7-10(2)19-15(20-12)11-4-5-13(16)14(17)8-11/h4-5,7-8,18H,3,6,9H2,1-2H3.
What are the key properties of N-[[2-(3,4-dichlorophenyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine?
N-[[2-(3,4-dichlorophenyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine has a molecular weight of 310.23 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,4-dichlorophenyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 81492623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).