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

C15H19BrN4 — CID 112882918

IUPAC2-N-(3-bromo-4-methylphenyl)-4-N-butylpyrimidine-2,4-diamine
SMILESCCCCNc1ccnc(Nc2ccc(C)c(Br)c2)n1
InChIInChI=1S/C15H19BrN4/c1-3-4-8-17-14-7-9-18-15(20-14)19-12-6-5-11(2)13(16)10-12/h5-7,9-10H,3-4,8H2,1-2H3,(H2,17,18,19,20)
InChIKeyAQHCTASHWIVSOE-UHFFFAOYSA-N
MW335.25 g/mol
LogP4.50
Rot. Bonds6

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

2-N-(3-bromo-4-methylphenyl)-4-N-butylpyrimidine-2,4-diamine (PubChem CID 112882918) has the molecular formula C15H19BrN4 and a molecular weight of 335.25 g/mol. Its IUPAC name is 2-N-(3-bromo-4-methylphenyl)-4-N-butylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-bromo-4-methylphenyl)-4-N-butylpyrimidine-2,4-diamine
PubChem CID112882918
Molecular FormulaC15H19BrN4
Molecular Weight335.25 g/mol
Exact Mass334.08
IUPAC Name2-N-(3-bromo-4-methylphenyl)-4-N-butylpyrimidine-2,4-diamine
SMILESCCCCNc1ccnc(Nc2ccc(C)c(Br)c2)n1
InChIInChI=1S/C15H19BrN4/c1-3-4-8-17-14-7-9-18-15(20-14)19-12-6-5-11(2)13(16)10-12/h5-7,9-10H,3-4,8H2,1-2H3,(H2,17,18,19,20)
InChIKeyAQHCTASHWIVSOE-UHFFFAOYSA-N
XLogP4.50
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 54.50
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-propylpyrimidine-2,4-diamine
CID 112881854
2-N-(4-bromo-3-methylphenyl)-4-N-pentylpyrimidine-2,4-diamine
CID 112900416
2-N-(3-bromo-4-methylphenyl)-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112893750
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
2-N-(3,5-dimethylphenyl)-4-N-propylpyrimidine-2,4-diamine
CID 112881826
2-N-(3-bromo-4-methylphenyl)-4-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 112901813
4-[[4-(butylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112882981
2-N-(4-bromo-2-methylphenyl)-4-N-pentylpyrimidine-2,4-diamine
CID 112900415
2-N-(4-bromo-3-methylphenyl)-4-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112900224
2-N-(4-fluorophenyl)-4-N-pentylpyrimidine-2,4-diamine
CID 112900364
2-N-(4-ethylphenyl)-4-N-pentylpyrimidine-2,4-diamine
CID 112900354

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-bromo-4-methylphenyl)-4-N-butylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-bromo-4-methylphenyl)-4-N-butylpyrimidine-2,4-diamine (CID 112882918) is 2-N-(3-bromo-4-methylphenyl)-4-N-butylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-bromo-4-methylphenyl)-4-N-butylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-bromo-4-methylphenyl)-4-N-butylpyrimidine-2,4-diamine is CCCCNc1ccnc(Nc2ccc(C)c(Br)c2)n1.
What is the InChIKey of 2-N-(3-bromo-4-methylphenyl)-4-N-butylpyrimidine-2,4-diamine?
The InChIKey is AQHCTASHWIVSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4/c1-3-4-8-17-14-7-9-18-15(20-14)19-12-6-5-11(2)13(16)10-12/h5-7,9-10H,3-4,8H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 2-N-(3-bromo-4-methylphenyl)-4-N-butylpyrimidine-2,4-diamine?
2-N-(3-bromo-4-methylphenyl)-4-N-butylpyrimidine-2,4-diamine has a molecular weight of 335.25 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-bromo-4-methylphenyl)-4-N-butylpyrimidine-2,4-diamine is sourced from PubChem (CID 112882918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).