4-N-(4-bromo-2-methylphenyl)-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine

C20H21BrN4 — CID 112899421

IUPAC4-N-(4-bromo-2-methylphenyl)-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
SMILESCc1cc(Br)ccc1Nc1ccnc(NCCCc2ccccc2)n1
InChIInChI=1S/C20H21BrN4/c1-15-14-17(21)9-10-18(15)24-19-11-13-23-20(25-19)22-12-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-11,13-14H,5,8,12H2,1H3,(H2,22,23,24,25)
InChIKeyMAAVKBXKONJYBY-UHFFFAOYSA-N
MW397.32 g/mol
LogP5.34
Rot. Bonds7

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

4-N-(4-bromo-2-methylphenyl)-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine (PubChem CID 112899421) has the molecular formula C20H21BrN4 and a molecular weight of 397.32 g/mol. Its IUPAC name is 4-N-(4-bromo-2-methylphenyl)-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-bromo-2-methylphenyl)-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
PubChem CID112899421
Molecular FormulaC20H21BrN4
Molecular Weight397.32 g/mol
Exact Mass396.09
IUPAC Name4-N-(4-bromo-2-methylphenyl)-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
SMILESCc1cc(Br)ccc1Nc1ccnc(NCCCc2ccccc2)n1
InChIInChI=1S/C20H21BrN4/c1-15-14-17(21)9-10-18(15)24-19-11-13-23-20(25-19)22-12-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-11,13-14H,5,8,12H2,1H3,(H2,22,23,24,25)
InChIKeyMAAVKBXKONJYBY-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'}

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Related Compounds

4-N-(4-bromo-2-methylphenyl)-2-N-propylpyrimidine-2,4-diamine
CID 84506008
4-N-(4-bromophenyl)-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112899388
4-N-(2,4-dimethoxyphenyl)-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112899399
4-N-(4-methylphenyl)-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112899361
4-N-(2-chlorophenyl)-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112899378
2-N-(3-phenylpropyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112899437
4-N-(2-methoxyphenyl)-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112899390
2-N-(4-bromo-2-methylphenyl)-4-N-pentylpyrimidine-2,4-diamine
CID 112900415
2-N-(3-bromophenyl)-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112899325
4-N-(3-bromophenyl)-2-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 112894171
ethyl 2-[[2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate
CID 112899432
4-N-(5-bromo-2-methylphenyl)-2-N-ethylpyrimidine-2,4-diamine
CID 80789152

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-bromo-2-methylphenyl)-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-bromo-2-methylphenyl)-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine (CID 112899421) is 4-N-(4-bromo-2-methylphenyl)-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-bromo-2-methylphenyl)-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-bromo-2-methylphenyl)-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine is Cc1cc(Br)ccc1Nc1ccnc(NCCCc2ccccc2)n1.
What is the InChIKey of 4-N-(4-bromo-2-methylphenyl)-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine?
The InChIKey is MAAVKBXKONJYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4/c1-15-14-17(21)9-10-18(15)24-19-11-13-23-20(25-19)22-12-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-11,13-14H,5,8,12H2,1H3,(H2,22,23,24,25).
What are the key properties of 4-N-(4-bromo-2-methylphenyl)-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine?
4-N-(4-bromo-2-methylphenyl)-2-N-(3-phenylpropyl)pyrimidine-2,4-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-(4-bromo-2-methylphenyl)-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112899421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).