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

C17H24BrN5 — CID 112870659

IUPAC4-N-(4-bromo-3-methylphenyl)-6-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4,6-diamine
SMILESCc1nc(NCCCN(C)C)cc(Nc2ccc(Br)c(C)c2)n1
InChIInChI=1S/C17H24BrN5/c1-12-10-14(6-7-15(12)18)22-17-11-16(20-13(2)21-17)19-8-5-9-23(3)4/h6-7,10-11H,5,8-9H2,1-4H3,(H2,19,20,21,22)
InChIKeyHKVGBKPZMUNIFH-UHFFFAOYSA-N
MW378.32 g/mol
LogP3.96
Rot. Bonds7

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

4-N-(4-bromo-3-methylphenyl)-6-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4,6-diamine (PubChem CID 112870659) has the molecular formula C17H24BrN5 and a molecular weight of 378.32 g/mol. Its IUPAC name is 4-N-(4-bromo-3-methylphenyl)-6-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-bromo-3-methylphenyl)-6-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4,6-diamine
PubChem CID112870659
Molecular FormulaC17H24BrN5
Molecular Weight378.32 g/mol
Exact Mass377.12
IUPAC Name4-N-(4-bromo-3-methylphenyl)-6-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4,6-diamine
SMILESCc1nc(NCCCN(C)C)cc(Nc2ccc(Br)c(C)c2)n1
InChIInChI=1S/C17H24BrN5/c1-12-10-14(6-7-15(12)18)22-17-11-16(20-13(2)21-17)19-8-5-9-23(3)4/h6-7,10-11H,5,8-9H2,1-4H3,(H2,19,20,21,22)
InChIKeyHKVGBKPZMUNIFH-UHFFFAOYSA-N
XLogP3.96
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.32
LogP ≤ 53.96
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

4-N-(4-chlorophenyl)-6-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4,6-diamine
CID 112870610
5-N-(4-bromo-3-methylphenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945741
4-N-(4-bromophenyl)-6-N-[2-(dimethylamino)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112870290
6-N-[3-(dimethylamino)propyl]-4-N-(3,4-dimethylphenyl)pyrimidine-4,6-diamine
CID 112857798
4-N-tert-butyl-6-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4,6-diamine
CID 112870568
6-N-[3-(dimethylamino)propyl]-4-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine
CID 112869453
6-N-[3-(dimethylamino)propyl]-4-N-(2-ethylphenyl)-2-methylpyrimidine-4,6-diamine
CID 112870595
6-N-[3-(dimethylamino)propyl]-2-methyl-4-N-(2-propan-2-yloxyphenyl)pyrimidine-4,6-diamine
CID 112870627
6-[3-(dimethylamino)propylamino]-N-(3,4-dimethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 109366623
4-N-benzyl-6-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4,6-diamine
CID 112870518
6-N-[3-(dimethylamino)propyl]-2-methyl-4-N-(2-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112870599
4-N-(4-bromo-3-methylphenyl)-6-N-ethyl-2-propylpyrimidine-4,6-diamine
CID 80940247

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-bromo-3-methylphenyl)-6-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-bromo-3-methylphenyl)-6-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4,6-diamine (CID 112870659) is 4-N-(4-bromo-3-methylphenyl)-6-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-bromo-3-methylphenyl)-6-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-bromo-3-methylphenyl)-6-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4,6-diamine is Cc1nc(NCCCN(C)C)cc(Nc2ccc(Br)c(C)c2)n1.
What is the InChIKey of 4-N-(4-bromo-3-methylphenyl)-6-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4,6-diamine?
The InChIKey is HKVGBKPZMUNIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN5/c1-12-10-14(6-7-15(12)18)22-17-11-16(20-13(2)21-17)19-8-5-9-23(3)4/h6-7,10-11H,5,8-9H2,1-4H3,(H2,19,20,21,22).
What are the key properties of 4-N-(4-bromo-3-methylphenyl)-6-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4,6-diamine?
4-N-(4-bromo-3-methylphenyl)-6-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4,6-diamine has a molecular weight of 378.32 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-bromo-3-methylphenyl)-6-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 112870659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).