4-N-(4-bromo-2-methylphenyl)-2-methyl-6-N-prop-2-enylpyrimidine-4,6-diamine

C15H17BrN4 — CID 112867800

IUPAC4-N-(4-bromo-2-methylphenyl)-2-methyl-6-N-prop-2-enylpyrimidine-4,6-diamine
SMILESC=CCNc1cc(Nc2ccc(Br)cc2C)nc(C)n1
InChIInChI=1S/C15H17BrN4/c1-4-7-17-14-9-15(19-11(3)18-14)20-13-6-5-12(16)8-10(13)2/h4-6,8-9H,1,7H2,2-3H3,(H2,17,18,19,20)
InChIKeyLQJNGXIRUMJSBP-UHFFFAOYSA-N
MW333.23 g/mol
LogP4.20
Rot. Bonds5

About 4-N-(4-bromo-2-methylphenyl)-2-methyl-6-N-prop-2-enylpyrimidine-4,6-diamine

4-N-(4-bromo-2-methylphenyl)-2-methyl-6-N-prop-2-enylpyrimidine-4,6-diamine (PubChem CID 112867800) has the molecular formula C15H17BrN4 and a molecular weight of 333.23 g/mol. Its IUPAC name is 4-N-(4-bromo-2-methylphenyl)-2-methyl-6-N-prop-2-enylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-bromo-2-methylphenyl)-2-methyl-6-N-prop-2-enylpyrimidine-4,6-diamine
PubChem CID112867800
Molecular FormulaC15H17BrN4
Molecular Weight333.23 g/mol
Exact Mass332.06
IUPAC Name4-N-(4-bromo-2-methylphenyl)-2-methyl-6-N-prop-2-enylpyrimidine-4,6-diamine
SMILESC=CCNc1cc(Nc2ccc(Br)cc2C)nc(C)n1
InChIInChI=1S/C15H17BrN4/c1-4-7-17-14-9-15(19-11(3)18-14)20-13-6-5-12(16)8-10(13)2/h4-6,8-9H,1,7H2,2-3H3,(H2,17,18,19,20)
InChIKeyLQJNGXIRUMJSBP-UHFFFAOYSA-N
XLogP4.20
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-N-(4-bromo-2-methylphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 112882621
N-(4-bromo-2-methylphenyl)-6-hydrazinyl-2-methylpyrimidin-4-amine
CID 80920057
6-N-(4-bromo-2-methylphenyl)-2-methyl-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4,6-diamine
CID 112878999
4-N-(2,3-dichlorophenyl)-2-methyl-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 112867819
2-methyl-4-N-(5-methyl-1,2-oxazol-3-yl)-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 112867831
2-methyl-6-N-prop-2-enyl-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 112867774
4-N-(2,4-dimethylphenyl)-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 112854964
4-N-tert-butyl-2-methyl-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 112867710
4-N-(3-fluorophenyl)-2-methyl-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 112867796
6-(azepan-1-yl)-N-(4-bromo-2-methylphenyl)-2-methylpyrimidin-4-amine
CID 112876827
4-N-(4-bromo-2-chlorophenyl)-2-methyl-6-N-propylpyrimidine-4,6-diamine
CID 80772259
5-(4-bromo-2-methylanilino)-N-prop-2-enylpyrazine-2-carboxamide
CID 109272110

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-bromo-2-methylphenyl)-2-methyl-6-N-prop-2-enylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-bromo-2-methylphenyl)-2-methyl-6-N-prop-2-enylpyrimidine-4,6-diamine (CID 112867800) is 4-N-(4-bromo-2-methylphenyl)-2-methyl-6-N-prop-2-enylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-bromo-2-methylphenyl)-2-methyl-6-N-prop-2-enylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-bromo-2-methylphenyl)-2-methyl-6-N-prop-2-enylpyrimidine-4,6-diamine is C=CCNc1cc(Nc2ccc(Br)cc2C)nc(C)n1.
What is the InChIKey of 4-N-(4-bromo-2-methylphenyl)-2-methyl-6-N-prop-2-enylpyrimidine-4,6-diamine?
The InChIKey is LQJNGXIRUMJSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4/c1-4-7-17-14-9-15(19-11(3)18-14)20-13-6-5-12(16)8-10(13)2/h4-6,8-9H,1,7H2,2-3H3,(H2,17,18,19,20).
What are the key properties of 4-N-(4-bromo-2-methylphenyl)-2-methyl-6-N-prop-2-enylpyrimidine-4,6-diamine?
4-N-(4-bromo-2-methylphenyl)-2-methyl-6-N-prop-2-enylpyrimidine-4,6-diamine has a molecular weight of 333.23 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-bromo-2-methylphenyl)-2-methyl-6-N-prop-2-enylpyrimidine-4,6-diamine is sourced from PubChem (CID 112867800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).