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

C19H19BrN4 — CID 112899325

IUPAC2-N-(3-bromophenyl)-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine
SMILESBrc1cccc(Nc2nccc(NCCCc3ccccc3)n2)c1
InChIInChI=1S/C19H19BrN4/c20-16-9-4-10-17(14-16)23-19-22-13-11-18(24-19)21-12-5-8-15-6-2-1-3-7-15/h1-4,6-7,9-11,13-14H,5,8,12H2,(H2,21,22,23,24)
InChIKeyJJLNTXNLWQZXQY-UHFFFAOYSA-N
MW383.29 g/mol
LogP5.03
Rot. Bonds7

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

2-N-(3-bromophenyl)-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine (PubChem CID 112899325) has the molecular formula C19H19BrN4 and a molecular weight of 383.29 g/mol. Its IUPAC name is 2-N-(3-bromophenyl)-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-bromophenyl)-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine
PubChem CID112899325
Molecular FormulaC19H19BrN4
Molecular Weight383.29 g/mol
Exact Mass382.08
IUPAC Name2-N-(3-bromophenyl)-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine
SMILESBrc1cccc(Nc2nccc(NCCCc3ccccc3)n2)c1
InChIInChI=1S/C19H19BrN4/c20-16-9-4-10-17(14-16)23-19-22-13-11-18(24-19)21-12-5-8-15-6-2-1-3-7-15/h1-4,6-7,9-11,13-14H,5,8,12H2,(H2,21,22,23,24)
InChIKeyJJLNTXNLWQZXQY-UHFFFAOYSA-N
XLogP5.03
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.29
LogP ≤ 55.03
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-(3-bromophenyl)-2-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 112894171
4-N-(3-phenylpropyl)-2-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112899308
2-N-(3-bromophenyl)-4-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895439
2-N-(3-bromophenyl)-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine
CID 112885810
4-N-(4-bromophenyl)-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112899388
4-N-(3-phenylpropyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112899309
4-N-(4-bromo-2-methylphenyl)-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112899421
4-N-(3-phenylpropyl)-2-N-propan-2-ylpyrimidine-2,4-diamine
CID 112882168
ethyl 4-[[4-(3-phenylpropylamino)pyrimidin-2-yl]amino]benzoate
CID 112899332
2-N-(3-bromophenyl)-4-N-(2-fluorophenyl)pyrimidine-2,4-diamine
CID 112903448
4-N-[3-(dimethylamino)propyl]-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 91504160
5-N-(3-bromophenyl)-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112953059

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-bromophenyl)-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-bromophenyl)-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine (CID 112899325) is 2-N-(3-bromophenyl)-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-bromophenyl)-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-bromophenyl)-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine is Brc1cccc(Nc2nccc(NCCCc3ccccc3)n2)c1.
What is the InChIKey of 2-N-(3-bromophenyl)-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine?
The InChIKey is JJLNTXNLWQZXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4/c20-16-9-4-10-17(14-16)23-19-22-13-11-18(24-19)21-12-5-8-15-6-2-1-3-7-15/h1-4,6-7,9-11,13-14H,5,8,12H2,(H2,21,22,23,24).
What are the key properties of 2-N-(3-bromophenyl)-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine?
2-N-(3-bromophenyl)-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine has a molecular weight of 383.29 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-bromophenyl)-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112899325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).