2-N-(4-bromo-3-methylphenyl)-4-N-pentylpyrimidine-2,4-diamine

C16H21BrN4 — CID 112900416

IUPAC2-N-(4-bromo-3-methylphenyl)-4-N-pentylpyrimidine-2,4-diamine
SMILESCCCCCNc1ccnc(Nc2ccc(Br)c(C)c2)n1
InChIInChI=1S/C16H21BrN4/c1-3-4-5-9-18-15-8-10-19-16(21-15)20-13-6-7-14(17)12(2)11-13/h6-8,10-11H,3-5,9H2,1-2H3,(H2,18,19,20,21)
InChIKeyPNQQGRWSFRJDGX-UHFFFAOYSA-N
MW349.28 g/mol
LogP4.89
Rot. Bonds7

About 2-N-(4-bromo-3-methylphenyl)-4-N-pentylpyrimidine-2,4-diamine

2-N-(4-bromo-3-methylphenyl)-4-N-pentylpyrimidine-2,4-diamine (PubChem CID 112900416) has the molecular formula C16H21BrN4 and a molecular weight of 349.28 g/mol. Its IUPAC name is 2-N-(4-bromo-3-methylphenyl)-4-N-pentylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-bromo-3-methylphenyl)-4-N-pentylpyrimidine-2,4-diamine
PubChem CID112900416
Molecular FormulaC16H21BrN4
Molecular Weight349.28 g/mol
Exact Mass348.09
IUPAC Name2-N-(4-bromo-3-methylphenyl)-4-N-pentylpyrimidine-2,4-diamine
SMILESCCCCCNc1ccnc(Nc2ccc(Br)c(C)c2)n1
InChIInChI=1S/C16H21BrN4/c1-3-4-5-9-18-15-8-10-19-16(21-15)20-13-6-7-14(17)12(2)11-13/h6-8,10-11H,3-5,9H2,1-2H3,(H2,18,19,20,21)
InChIKeyPNQQGRWSFRJDGX-UHFFFAOYSA-N
XLogP4.89
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-butylpyrimidine-2,4-diamine
CID 112882918
2-N-(4-bromo-3-methylphenyl)-4-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112900224
2-N-(3-bromo-4-methylphenyl)-4-N-propylpyrimidine-2,4-diamine
CID 112881854
2-N-(4-bromo-2-methylphenyl)-4-N-pentylpyrimidine-2,4-diamine
CID 112900415
2-N-(4-fluorophenyl)-4-N-pentylpyrimidine-2,4-diamine
CID 112900364
2-N-(4-ethylphenyl)-4-N-pentylpyrimidine-2,4-diamine
CID 112900354
2-N-(5-chloro-2-methylphenyl)-4-N-pentylpyrimidine-2,4-diamine
CID 112900369
2-N-(3,4-dimethylphenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886076
2-N-(3-chloro-4-methylphenyl)-4-N-propylpyrimidine-2,4-diamine
CID 112881848
4-N-(4-bromo-3-methylphenyl)-2-N-(4-chlorophenyl)pyrimidine-2,4-diamine
CID 112903833
4-bromo-N-hexyl-3-methylaniline
CID 28877172
2-N-(3,5-dimethylphenyl)-4-N-propylpyrimidine-2,4-diamine
CID 112881826

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-bromo-3-methylphenyl)-4-N-pentylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-bromo-3-methylphenyl)-4-N-pentylpyrimidine-2,4-diamine (CID 112900416) is 2-N-(4-bromo-3-methylphenyl)-4-N-pentylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-bromo-3-methylphenyl)-4-N-pentylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-bromo-3-methylphenyl)-4-N-pentylpyrimidine-2,4-diamine is CCCCCNc1ccnc(Nc2ccc(Br)c(C)c2)n1.
What is the InChIKey of 2-N-(4-bromo-3-methylphenyl)-4-N-pentylpyrimidine-2,4-diamine?
The InChIKey is PNQQGRWSFRJDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4/c1-3-4-5-9-18-15-8-10-19-16(21-15)20-13-6-7-14(17)12(2)11-13/h6-8,10-11H,3-5,9H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 2-N-(4-bromo-3-methylphenyl)-4-N-pentylpyrimidine-2,4-diamine?
2-N-(4-bromo-3-methylphenyl)-4-N-pentylpyrimidine-2,4-diamine has a molecular weight of 349.28 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-bromo-3-methylphenyl)-4-N-pentylpyrimidine-2,4-diamine is sourced from PubChem (CID 112900416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).