N-[(3-bromophenyl)methyl]-5-(chloromethyl)-N,2-dimethylpyrimidin-4-amine

C14H15BrClN3 — CID 114215414

IUPACN-[(3-bromophenyl)methyl]-5-(chloromethyl)-N,2-dimethylpyrimidin-4-amine
SMILESCc1ncc(CCl)c(N(C)Cc2cccc(Br)c2)n1
InChIInChI=1S/C14H15BrClN3/c1-10-17-8-12(7-16)14(18-10)19(2)9-11-4-3-5-13(15)6-11/h3-6,8H,7,9H2,1-2H3
InChIKeyLGRXQKUCITWKGO-UHFFFAOYSA-N
MW340.65 g/mol
LogP3.92
Rot. Bonds4

About N-[(3-bromophenyl)methyl]-5-(chloromethyl)-N,2-dimethylpyrimidin-4-amine

N-[(3-bromophenyl)methyl]-5-(chloromethyl)-N,2-dimethylpyrimidin-4-amine (PubChem CID 114215414) has the molecular formula C14H15BrClN3 and a molecular weight of 340.65 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-5-(chloromethyl)-N,2-dimethylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-5-(chloromethyl)-N,2-dimethylpyrimidin-4-amine
PubChem CID114215414
Molecular FormulaC14H15BrClN3
Molecular Weight340.65 g/mol
Exact Mass339.01
IUPAC NameN-[(3-bromophenyl)methyl]-5-(chloromethyl)-N,2-dimethylpyrimidin-4-amine
SMILESCc1ncc(CCl)c(N(C)Cc2cccc(Br)c2)n1
InChIInChI=1S/C14H15BrClN3/c1-10-17-8-12(7-16)14(18-10)19(2)9-11-4-3-5-13(15)6-11/h3-6,8H,7,9H2,1-2H3
InChIKeyLGRXQKUCITWKGO-UHFFFAOYSA-N
XLogP3.92
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.65
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(aminomethyl)-N-[(3-bromophenyl)methyl]-N,4-dimethylpyrimidin-2-amine
CID 83185731
N-[(3-bromophenyl)methyl]-6-(chloromethyl)-N-methylpyrazin-2-amine
CID 66465956
3-N-[(3-bromophenyl)methyl]-3-N-methylpyrazine-2,3-diamine
CID 113228946
N-[(3-bromophenyl)methyl]-5-iodo-N-methylpyrimidin-4-amine
CID 66340843
N-[(3-bromophenyl)methyl]-6-chloro-N,5-dimethyl-2-propan-2-ylpyrimidin-4-amine
CID 80979906
2-N-[(3-bromophenyl)methyl]-2-N,4-dimethylpyridine-2,5-diamine
CID 79173849
3-[(3-bromophenyl)methyl-methylamino]pyrazine-2-carbonitrile
CID 62683505
N-[(3-bromophenyl)methyl]-4-chloro-N-methylphthalazin-1-amine
CID 62141752
5-bromo-2-chloro-N-methyl-N-[(3-methylphenyl)methyl]pyrimidin-4-amine
CID 79075988
N-[(3-bromophenyl)methyl]-N,3-dimethylaniline
CID 55193940
4-N-[(3-bromophenyl)methyl]-4-N,5-dimethyl-2-propylpyrimidine-4,6-diamine
CID 80986668
2-[(3-bromophenyl)methyl-methylamino]pyridine-3-carbothioamide
CID 61416167

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-5-(chloromethyl)-N,2-dimethylpyrimidin-4-amine?
The IUPAC name of N-[(3-bromophenyl)methyl]-5-(chloromethyl)-N,2-dimethylpyrimidin-4-amine (CID 114215414) is N-[(3-bromophenyl)methyl]-5-(chloromethyl)-N,2-dimethylpyrimidin-4-amine.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-5-(chloromethyl)-N,2-dimethylpyrimidin-4-amine?
The canonical SMILES for N-[(3-bromophenyl)methyl]-5-(chloromethyl)-N,2-dimethylpyrimidin-4-amine is Cc1ncc(CCl)c(N(C)Cc2cccc(Br)c2)n1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-5-(chloromethyl)-N,2-dimethylpyrimidin-4-amine?
The InChIKey is LGRXQKUCITWKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClN3/c1-10-17-8-12(7-16)14(18-10)19(2)9-11-4-3-5-13(15)6-11/h3-6,8H,7,9H2,1-2H3.
What are the key properties of N-[(3-bromophenyl)methyl]-5-(chloromethyl)-N,2-dimethylpyrimidin-4-amine?
N-[(3-bromophenyl)methyl]-5-(chloromethyl)-N,2-dimethylpyrimidin-4-amine has a molecular weight of 340.65 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-5-(chloromethyl)-N,2-dimethylpyrimidin-4-amine is sourced from PubChem (CID 114215414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).