2-N-(3-bromo-4-methylphenyl)-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine

C16H21BrN4O — CID 112911805

IUPAC2-N-(3-bromo-4-methylphenyl)-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
SMILESCOCCCNc1cc(C)nc(Nc2ccc(C)c(Br)c2)n1
InChIInChI=1S/C16H21BrN4O/c1-11-5-6-13(10-14(11)17)20-16-19-12(2)9-15(21-16)18-7-4-8-22-3/h5-6,9-10H,4,7-8H2,1-3H3,(H2,18,19,20,21)
InChIKeySZBBGCSKNJDKBD-UHFFFAOYSA-N
MW365.28 g/mol
LogP4.05
Rot. Bonds7

About 2-N-(3-bromo-4-methylphenyl)-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine

2-N-(3-bromo-4-methylphenyl)-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine (PubChem CID 112911805) has the molecular formula C16H21BrN4O and a molecular weight of 365.28 g/mol. Its IUPAC name is 2-N-(3-bromo-4-methylphenyl)-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-bromo-4-methylphenyl)-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
PubChem CID112911805
Molecular FormulaC16H21BrN4O
Molecular Weight365.28 g/mol
Exact Mass364.09
IUPAC Name2-N-(3-bromo-4-methylphenyl)-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
SMILESCOCCCNc1cc(C)nc(Nc2ccc(C)c(Br)c2)n1
InChIInChI=1S/C16H21BrN4O/c1-11-5-6-13(10-14(11)17)20-16-19-12(2)9-15(21-16)18-7-4-8-22-3/h5-6,9-10H,4,7-8H2,1-3H3,(H2,18,19,20,21)
InChIKeySZBBGCSKNJDKBD-UHFFFAOYSA-N
XLogP4.05
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.28
LogP ≤ 54.05
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-(4-chlorophenyl)-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
CID 112911795
3-N-(3-bromo-4-methylphenyl)-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943778
4-N-(4-bromo-3-methylphenyl)-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
CID 112912026
2-N-(3,4-difluorophenyl)-4-N-(2-methoxyethyl)-6-methylpyrimidine-2,4-diamine
CID 112911503
2-N-(3,4-dimethylphenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886076
2-N-(2,5-dichlorophenyl)-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
CID 112911858
2-N-benzyl-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
CID 112911702
2-N-(4-bromo-2-methylphenyl)-4-N-(2-methoxyethyl)-6-methylpyrimidine-2,4-diamine
CID 112911473
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-methoxyethyl)-6-methylpyrimidine-2,4-diamine
CID 112911476
3-bromo-N-(4-methoxybutyl)-4-methylaniline
CID 115776882
2-N-(3-bromo-4-methylphenyl)-4-N-butylpyrimidine-2,4-diamine
CID 112882918

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-bromo-4-methylphenyl)-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-bromo-4-methylphenyl)-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine (CID 112911805) is 2-N-(3-bromo-4-methylphenyl)-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-bromo-4-methylphenyl)-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-bromo-4-methylphenyl)-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine is COCCCNc1cc(C)nc(Nc2ccc(C)c(Br)c2)n1.
What is the InChIKey of 2-N-(3-bromo-4-methylphenyl)-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine?
The InChIKey is SZBBGCSKNJDKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4O/c1-11-5-6-13(10-14(11)17)20-16-19-12(2)9-15(21-16)18-7-4-8-22-3/h5-6,9-10H,4,7-8H2,1-3H3,(H2,18,19,20,21).
What are the key properties of 2-N-(3-bromo-4-methylphenyl)-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine?
2-N-(3-bromo-4-methylphenyl)-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine has a molecular weight of 365.28 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-bromo-4-methylphenyl)-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112911805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).