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

C16H21BrN4 — CID 112900415

IUPAC2-N-(4-bromo-2-methylphenyl)-4-N-pentylpyrimidine-2,4-diamine
SMILESCCCCCNc1ccnc(Nc2ccc(Br)cc2C)n1
InChIInChI=1S/C16H21BrN4/c1-3-4-5-9-18-15-8-10-19-16(21-15)20-14-7-6-13(17)11-12(14)2/h6-8,10-11H,3-5,9H2,1-2H3,(H2,18,19,20,21)
InChIKeyMTAUFAMFIKGIGJ-UHFFFAOYSA-N
MW349.28 g/mol
LogP4.89
Rot. Bonds7

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

2-N-(4-bromo-2-methylphenyl)-4-N-pentylpyrimidine-2,4-diamine (PubChem CID 112900415) has the molecular formula C16H21BrN4 and a molecular weight of 349.28 g/mol. Its IUPAC name is 2-N-(4-bromo-2-methylphenyl)-4-N-pentylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-bromo-2-methylphenyl)-4-N-pentylpyrimidine-2,4-diamine
PubChem CID112900415
Molecular FormulaC16H21BrN4
Molecular Weight349.28 g/mol
Exact Mass348.09
IUPAC Name2-N-(4-bromo-2-methylphenyl)-4-N-pentylpyrimidine-2,4-diamine
SMILESCCCCCNc1ccnc(Nc2ccc(Br)cc2C)n1
InChIInChI=1S/C16H21BrN4/c1-3-4-5-9-18-15-8-10-19-16(21-15)20-14-7-6-13(17)11-12(14)2/h6-8,10-11H,3-5,9H2,1-2H3,(H2,18,19,20,21)
InChIKeyMTAUFAMFIKGIGJ-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

4-N-(4-bromo-2-methylphenyl)-2-N-propylpyrimidine-2,4-diamine
CID 84506008
2-N-(4-bromo-3-methylphenyl)-4-N-pentylpyrimidine-2,4-diamine
CID 112900416
2-N-(5-chloro-2-methylphenyl)-4-N-pentylpyrimidine-2,4-diamine
CID 112900369
2-N-(4-bromo-2-methylphenyl)-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 112882621
2-N-(4-bromo-2-methylphenyl)-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890373
2-N-(3-bromo-4-methylphenyl)-4-N-butylpyrimidine-2,4-diamine
CID 112882918
4-N-(4-bromo-2-methylphenyl)-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112899421
4-bromo-N-heptyl-2-methylaniline
CID 43129195
2-N-(2-ethoxyphenyl)-4-N-pentylpyrimidine-2,4-diamine
CID 112900381
2-N-ethyl-4-N-octylpyrimidine-2,4-diamine
CID 113336790
4-N-butyl-2-N-(2-tert-butylphenyl)pyrimidine-2,4-diamine
CID 112882902
2-N-(4-fluorophenyl)-4-N-pentylpyrimidine-2,4-diamine
CID 112900364

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-bromo-2-methylphenyl)-4-N-pentylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-bromo-2-methylphenyl)-4-N-pentylpyrimidine-2,4-diamine (CID 112900415) is 2-N-(4-bromo-2-methylphenyl)-4-N-pentylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-bromo-2-methylphenyl)-4-N-pentylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-bromo-2-methylphenyl)-4-N-pentylpyrimidine-2,4-diamine is CCCCCNc1ccnc(Nc2ccc(Br)cc2C)n1.
What is the InChIKey of 2-N-(4-bromo-2-methylphenyl)-4-N-pentylpyrimidine-2,4-diamine?
The InChIKey is MTAUFAMFIKGIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4/c1-3-4-5-9-18-15-8-10-19-16(21-15)20-14-7-6-13(17)11-12(14)2/h6-8,10-11H,3-5,9H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 2-N-(4-bromo-2-methylphenyl)-4-N-pentylpyrimidine-2,4-diamine?
2-N-(4-bromo-2-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-2-methylphenyl)-4-N-pentylpyrimidine-2,4-diamine is sourced from PubChem (CID 112900415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).