N-[[2-(3,4-dichlorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine

C16H19Cl2N3 — CID 81495126

IUPACN-[[2-(3,4-dichlorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine
SMILESCCCNCc1c(C)nc(-c2ccc(Cl)c(Cl)c2)nc1C
InChIInChI=1S/C16H19Cl2N3/c1-4-7-19-9-13-10(2)20-16(21-11(13)3)12-5-6-14(17)15(18)8-12/h5-6,8,19H,4,7,9H2,1-3H3
InChIKeyMTSXJAZORKQPHZ-UHFFFAOYSA-N
MW324.26 g/mol
LogP4.57
Rot. Bonds5

About N-[[2-(3,4-dichlorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine

N-[[2-(3,4-dichlorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine (PubChem CID 81495126) has the molecular formula C16H19Cl2N3 and a molecular weight of 324.26 g/mol. Its IUPAC name is N-[[2-(3,4-dichlorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(3,4-dichlorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine
PubChem CID81495126
Molecular FormulaC16H19Cl2N3
Molecular Weight324.26 g/mol
Exact Mass323.10
IUPAC NameN-[[2-(3,4-dichlorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine
SMILESCCCNCc1c(C)nc(-c2ccc(Cl)c(Cl)c2)nc1C
InChIInChI=1S/C16H19Cl2N3/c1-4-7-19-9-13-10(2)20-16(21-11(13)3)12-5-6-14(17)15(18)8-12/h5-6,8,19H,4,7,9H2,1-3H3
InChIKeyMTSXJAZORKQPHZ-UHFFFAOYSA-N
XLogP4.57
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 54.57
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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Related Compounds

N-[[2-(3,4-dichlorophenyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine
CID 81492623
N-[[2-(2-chlorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine
CID 62745500
2-(3,4-dichlorophenyl)-5-ethyl-N,6-dimethylpyrimidin-4-amine
CID 55191562
N-[[4,6-dimethyl-2-(4-methyl-2-pyridinyl)pyrimidin-5-yl]methyl]propan-1-amine
CID 63839795
N-[[5-(3,4-dichlorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 65184232
N-[[2-(3-chloro-4-fluorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-2-amine
CID 63089028
4-[5-(ethylaminomethyl)-4,6-dimethylpyrimidin-2-yl]phenol
CID 136889467
N-[[4,6-dimethyl-2-(3-methylphenyl)pyrimidin-5-yl]methyl]ethanamine
CID 55113779
2-(3,4-dichlorophenyl)-N,6-dipropylpyrimidin-4-amine
CID 63479985
N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 63094288
4-chloro-2-(3,4-dichlorophenyl)-5-iodo-6-methylpyrimidine
CID 66312430
1-[2-(4-chlorophenyl)-4,6-dimethylpyrimidin-5-yl]-N-methylmethanamine
CID 62745644

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,4-dichlorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(3,4-dichlorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine (CID 81495126) is N-[[2-(3,4-dichlorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(3,4-dichlorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(3,4-dichlorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine is CCCNCc1c(C)nc(-c2ccc(Cl)c(Cl)c2)nc1C.
What is the InChIKey of N-[[2-(3,4-dichlorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine?
The InChIKey is MTSXJAZORKQPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2N3/c1-4-7-19-9-13-10(2)20-16(21-11(13)3)12-5-6-14(17)15(18)8-12/h5-6,8,19H,4,7,9H2,1-3H3.
What are the key properties of N-[[2-(3,4-dichlorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine?
N-[[2-(3,4-dichlorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine has a molecular weight of 324.26 g/mol, XLogP of 4.57, 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)-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 81495126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).