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

C15H19BrN4O — CID 112911841

IUPAC2-N-(3-bromophenyl)-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
SMILESCOCCCNc1cc(C)nc(Nc2cccc(Br)c2)n1
InChIInChI=1S/C15H19BrN4O/c1-11-9-14(17-7-4-8-21-2)20-15(18-11)19-13-6-3-5-12(16)10-13/h3,5-6,9-10H,4,7-8H2,1-2H3,(H2,17,18,19,20)
InChIKeyBKBKUDXBXJQLEF-UHFFFAOYSA-N
MW351.25 g/mol
LogP3.74
Rot. Bonds7

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

2-N-(3-bromophenyl)-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine (PubChem CID 112911841) has the molecular formula C15H19BrN4O and a molecular weight of 351.25 g/mol. Its IUPAC name is 2-N-(3-bromophenyl)-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-bromophenyl)-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
PubChem CID112911841
Molecular FormulaC15H19BrN4O
Molecular Weight351.25 g/mol
Exact Mass350.07
IUPAC Name2-N-(3-bromophenyl)-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
SMILESCOCCCNc1cc(C)nc(Nc2cccc(Br)c2)n1
InChIInChI=1S/C15H19BrN4O/c1-11-9-14(17-7-4-8-21-2)20-15(18-11)19-13-6-3-5-12(16)10-13/h3,5-6,9-10H,4,7-8H2,1-2H3,(H2,17,18,19,20)
InChIKeyBKBKUDXBXJQLEF-UHFFFAOYSA-N
XLogP3.74
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.25
LogP ≤ 53.74
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-bromophenyl)-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine
CID 112913567
2-N-(4-chlorophenyl)-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
CID 112911795
4-N-(3-bromophenyl)-6-N-(3-methoxypropyl)pyrimidine-4,6-diamine
CID 112856981
2-N-(3-bromophenyl)-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine
CID 112885810
2-N-(3-bromophenyl)-4-N-(3,4-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928197
4-N-(4-bromo-3-methylphenyl)-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
CID 112912026
2-N-benzyl-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
CID 112911702
4-N-(3-methoxypropyl)-6-methyl-2-N-quinolin-8-ylpyrimidine-2,4-diamine
CID 112911848
2-N-(4-bromo-2-methylphenyl)-4-N-(2-methoxyethyl)-6-methylpyrimidine-2,4-diamine
CID 112911473
2-N-(3-bromophenyl)-4-N-(2,6-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928396
N-(3-bromophenyl)-6-(3-methoxypropylamino)-2-methylpyrimidine-4-carboxamide
CID 109365130

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-bromophenyl)-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-bromophenyl)-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine (CID 112911841) is 2-N-(3-bromophenyl)-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-bromophenyl)-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-bromophenyl)-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine is COCCCNc1cc(C)nc(Nc2cccc(Br)c2)n1.
What is the InChIKey of 2-N-(3-bromophenyl)-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine?
The InChIKey is BKBKUDXBXJQLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4O/c1-11-9-14(17-7-4-8-21-2)20-15(18-11)19-13-6-3-5-12(16)10-13/h3,5-6,9-10H,4,7-8H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 2-N-(3-bromophenyl)-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine?
2-N-(3-bromophenyl)-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine has a molecular weight of 351.25 g/mol, XLogP of 3.74, 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-methoxypropyl)-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112911841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).