4-N-(2-bromophenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine

C20H21BrN4 — CID 112875803

IUPAC4-N-(2-bromophenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine
SMILESCc1nc(NCCCc2ccccc2)cc(Nc2ccccc2Br)n1
InChIInChI=1S/C20H21BrN4/c1-15-23-19(22-13-7-10-16-8-3-2-4-9-16)14-20(24-15)25-18-12-6-5-11-17(18)21/h2-6,8-9,11-12,14H,7,10,13H2,1H3,(H2,22,23,24,25)
InChIKeyKZZPTXSKYJBPBA-UHFFFAOYSA-N
MW397.32 g/mol
LogP5.34
Rot. Bonds7

About 4-N-(2-bromophenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine

4-N-(2-bromophenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine (PubChem CID 112875803) has the molecular formula C20H21BrN4 and a molecular weight of 397.32 g/mol. Its IUPAC name is 4-N-(2-bromophenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2-bromophenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine
PubChem CID112875803
Molecular FormulaC20H21BrN4
Molecular Weight397.32 g/mol
Exact Mass396.09
IUPAC Name4-N-(2-bromophenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine
SMILESCc1nc(NCCCc2ccccc2)cc(Nc2ccccc2Br)n1
InChIInChI=1S/C20H21BrN4/c1-15-23-19(22-13-7-10-16-8-3-2-4-9-16)14-20(24-15)25-18-12-6-5-11-17(18)21/h2-6,8-9,11-12,14H,7,10,13H2,1H3,(H2,22,23,24,25)
InChIKeyKZZPTXSKYJBPBA-UHFFFAOYSA-N
XLogP5.34
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.32
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-N-(2-bromophenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-(4-methoxyphenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine
CID 112875784
4-N-(2-methoxyethyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine
CID 112869509
4-N-(3-chlorophenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine
CID 112875777
4-N-[(4-chlorophenyl)methyl]-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine
CID 112872700
2-bromo-N-(4-phenylbutyl)aniline
CID 114333139
4-N-(3-bromo-2-methylphenyl)-2-methyl-6-N-propylpyrimidine-4,6-diamine
CID 107638809
4-N-[(4-methoxyphenyl)methyl]-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine
CID 112872921
2-methyl-4-N-(4-phenylbutyl)pyrimidine-4,6-diamine
CID 11043367
4-N-(2,4-difluorophenyl)-2-methyl-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 112873789
2-methyl-4-N-(4-methylphenyl)-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 112873723
6-N-(2-bromophenyl)-4-N-cyclopropyl-2-methylpyrimidine-4,6-diamine
CID 112867600
2-methyl-4-N-(2-morpholin-4-ylphenyl)-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 112873778

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-bromophenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2-bromophenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine (CID 112875803) is 4-N-(2-bromophenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2-bromophenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2-bromophenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine is Cc1nc(NCCCc2ccccc2)cc(Nc2ccccc2Br)n1.
What is the InChIKey of 4-N-(2-bromophenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine?
The InChIKey is KZZPTXSKYJBPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4/c1-15-23-19(22-13-7-10-16-8-3-2-4-9-16)14-20(24-15)25-18-12-6-5-11-17(18)21/h2-6,8-9,11-12,14H,7,10,13H2,1H3,(H2,22,23,24,25).
What are the key properties of 4-N-(2-bromophenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine?
4-N-(2-bromophenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine has a molecular weight of 397.32 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-bromophenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 112875803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).