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

C16H21BrN4O — CID 112912026

IUPAC4-N-(4-bromo-3-methylphenyl)-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
SMILESCOCCCNc1nc(C)cc(Nc2ccc(Br)c(C)c2)n1
InChIInChI=1S/C16H21BrN4O/c1-11-9-13(5-6-14(11)17)20-15-10-12(2)19-16(21-15)18-7-4-8-22-3/h5-6,9-10H,4,7-8H2,1-3H3,(H2,18,19,20,21)
InChIKeyDGWDMEFRGKMURF-UHFFFAOYSA-N
MW365.28 g/mol
LogP4.05
Rot. Bonds7

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

4-N-(4-bromo-3-methylphenyl)-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine (PubChem CID 112912026) has the molecular formula C16H21BrN4O and a molecular weight of 365.28 g/mol. Its IUPAC name is 4-N-(4-bromo-3-methylphenyl)-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-bromo-3-methylphenyl)-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
PubChem CID112912026
Molecular FormulaC16H21BrN4O
Molecular Weight365.28 g/mol
Exact Mass364.09
IUPAC Name4-N-(4-bromo-3-methylphenyl)-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
SMILESCOCCCNc1nc(C)cc(Nc2ccc(Br)c(C)c2)n1
InChIInChI=1S/C16H21BrN4O/c1-11-9-13(5-6-14(11)17)20-15-10-12(2)19-16(21-15)18-7-4-8-22-3/h5-6,9-10H,4,7-8H2,1-3H3,(H2,18,19,20,21)
InChIKeyDGWDMEFRGKMURF-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-bromo-4-methylphenyl)-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
CID 112911805
2-N-(3-methoxypropyl)-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112912013
4-N-(3,4-difluorophenyl)-2-N-(2-methoxyethyl)-6-methylpyrimidine-2,4-diamine
CID 112911689
2-N-(3-bromophenyl)-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
CID 112911841
4-N-(4-bromo-3-fluorophenyl)-6-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80842688
2-N-(4-bromo-3-methylphenyl)-6-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112927219
4-N-(4-bromo-3-methylphenyl)-2-N-butan-2-yl-6-methylpyrimidine-2,4-diamine
CID 112909200
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-(2-tert-butylphenyl)-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
CID 112911971
4-N-(5-chloro-2-methoxyphenyl)-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
CID 112911985
2-bromo-N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-5-methoxybenzamide
CID 122325809

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-bromo-3-methylphenyl)-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-bromo-3-methylphenyl)-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine (CID 112912026) is 4-N-(4-bromo-3-methylphenyl)-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-bromo-3-methylphenyl)-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-bromo-3-methylphenyl)-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine is COCCCNc1nc(C)cc(Nc2ccc(Br)c(C)c2)n1.
What is the InChIKey of 4-N-(4-bromo-3-methylphenyl)-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine?
The InChIKey is DGWDMEFRGKMURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4O/c1-11-9-13(5-6-14(11)17)20-15-10-12(2)19-16(21-15)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 4-N-(4-bromo-3-methylphenyl)-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine?
4-N-(4-bromo-3-methylphenyl)-2-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 4-N-(4-bromo-3-methylphenyl)-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112912026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).