N-[[2-(2-chlorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine

C16H20ClN3 — CID 62745500

IUPACN-[[2-(2-chlorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine
SMILESCCCNCc1c(C)nc(-c2ccccc2Cl)nc1C
InChIInChI=1S/C16H20ClN3/c1-4-9-18-10-14-11(2)19-16(20-12(14)3)13-7-5-6-8-15(13)17/h5-8,18H,4,9-10H2,1-3H3
InChIKeyRATGXRUSAOKUDL-UHFFFAOYSA-N
MW289.81 g/mol
LogP3.91
Rot. Bonds5

About N-[[2-(2-chlorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine

N-[[2-(2-chlorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine (PubChem CID 62745500) has the molecular formula C16H20ClN3 and a molecular weight of 289.81 g/mol. Its IUPAC name is N-[[2-(2-chlorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(2-chlorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine
PubChem CID62745500
Molecular FormulaC16H20ClN3
Molecular Weight289.81 g/mol
Exact Mass289.13
IUPAC NameN-[[2-(2-chlorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine
SMILESCCCNCc1c(C)nc(-c2ccccc2Cl)nc1C
InChIInChI=1S/C16H20ClN3/c1-4-9-18-10-14-11(2)19-16(20-12(14)3)13-7-5-6-8-15(13)17/h5-8,18H,4,9-10H2,1-3H3
InChIKeyRATGXRUSAOKUDL-UHFFFAOYSA-N
XLogP3.91
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 53.91
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-chlorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(2-chlorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine (CID 62745500) is N-[[2-(2-chlorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(2-chlorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(2-chlorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine is CCCNCc1c(C)nc(-c2ccccc2Cl)nc1C.
What is the InChIKey of N-[[2-(2-chlorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine?
The InChIKey is RATGXRUSAOKUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3/c1-4-9-18-10-14-11(2)19-16(20-12(14)3)13-7-5-6-8-15(13)17/h5-8,18H,4,9-10H2,1-3H3.
What are the key properties of N-[[2-(2-chlorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine?
N-[[2-(2-chlorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine has a molecular weight of 289.81 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-chlorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 62745500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).