2-N-(3-bromophenyl)-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine

C16H22BrN5 — CID 112913567

IUPAC2-N-(3-bromophenyl)-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(NCCCN(C)C)nc(Nc2cccc(Br)c2)n1
InChIInChI=1S/C16H22BrN5/c1-12-10-15(18-8-5-9-22(2)3)21-16(19-12)20-14-7-4-6-13(17)11-14/h4,6-7,10-11H,5,8-9H2,1-3H3,(H2,18,19,20,21)
InChIKeyLOHJKMKHKWNENC-UHFFFAOYSA-N
MW364.29 g/mol
LogP3.65
Rot. Bonds7

About 2-N-(3-bromophenyl)-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine

2-N-(3-bromophenyl)-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 112913567) has the molecular formula C16H22BrN5 and a molecular weight of 364.29 g/mol. Its IUPAC name is 2-N-(3-bromophenyl)-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-bromophenyl)-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine
PubChem CID112913567
Molecular FormulaC16H22BrN5
Molecular Weight364.29 g/mol
Exact Mass363.11
IUPAC Name2-N-(3-bromophenyl)-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(NCCCN(C)C)nc(Nc2cccc(Br)c2)n1
InChIInChI=1S/C16H22BrN5/c1-12-10-15(18-8-5-9-22(2)3)21-16(19-12)20-14-7-4-6-13(17)11-14/h4,6-7,10-11H,5,8-9H2,1-3H3,(H2,18,19,20,21)
InChIKeyLOHJKMKHKWNENC-UHFFFAOYSA-N
XLogP3.65
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.29
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N-(3-bromophenyl)-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
CID 112911841
2-N-[3-(dimethylamino)propyl]-6-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112913671
2-N-(2,6-diethylphenyl)-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine
CID 112913514
2-N-(3-chloro-2-methylphenyl)-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine
CID 112913522
4-N-[2-(dimethylamino)ethyl]-6-methyl-2-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112912886
4-N-[3-(dimethylamino)propyl]-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 91504160
2-N-(3-bromophenyl)-4-N-(3,4-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928197
4-N-[3-(dimethylamino)propyl]-2-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 80777282
2-N-(3-bromophenyl)-4-N-(2,6-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928396
4-N-[2-(dimethylamino)ethyl]-6-methyl-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112912839
1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methoxyphenyl)urea
CID 122507226
2-N-(3-bromophenyl)-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112931864

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-bromophenyl)-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-bromophenyl)-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine (CID 112913567) is 2-N-(3-bromophenyl)-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-bromophenyl)-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-bromophenyl)-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine is Cc1cc(NCCCN(C)C)nc(Nc2cccc(Br)c2)n1.
What is the InChIKey of 2-N-(3-bromophenyl)-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is LOHJKMKHKWNENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN5/c1-12-10-15(18-8-5-9-22(2)3)21-16(19-12)20-14-7-4-6-13(17)11-14/h4,6-7,10-11H,5,8-9H2,1-3H3,(H2,18,19,20,21).
What are the key properties of 2-N-(3-bromophenyl)-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine?
2-N-(3-bromophenyl)-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 364.29 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-bromophenyl)-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112913567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).