5-bromo-2,6-dichloro-N-(2-methylprop-2-enyl)-N-phenylpyrimidin-4-amine

C14H12BrCl2N3 — CID 155614749

IUPAC5-bromo-2,6-dichloro-N-(2-methylprop-2-enyl)-N-phenylpyrimidin-4-amine
SMILESC=C(C)CN(c1ccccc1)c1nc(Cl)nc(Cl)c1Br
InChIInChI=1S/C14H12BrCl2N3/c1-9(2)8-20(10-6-4-3-5-7-10)13-11(15)12(16)18-14(17)19-13/h3-7H,1,8H2,2H3
InChIKeyAIKXCKNMTSCUOG-UHFFFAOYSA-N
MW373.08 g/mol
LogP5.26
Rot. Bonds4

About 5-bromo-2,6-dichloro-N-(2-methylprop-2-enyl)-N-phenylpyrimidin-4-amine

5-bromo-2,6-dichloro-N-(2-methylprop-2-enyl)-N-phenylpyrimidin-4-amine (PubChem CID 155614749) has the molecular formula C14H12BrCl2N3 and a molecular weight of 373.08 g/mol. Its IUPAC name is 5-bromo-2,6-dichloro-N-(2-methylprop-2-enyl)-N-phenylpyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2,6-dichloro-N-(2-methylprop-2-enyl)-N-phenylpyrimidin-4-amine
PubChem CID155614749
Molecular FormulaC14H12BrCl2N3
Molecular Weight373.08 g/mol
Exact Mass370.96
IUPAC Name5-bromo-2,6-dichloro-N-(2-methylprop-2-enyl)-N-phenylpyrimidin-4-amine
SMILESC=C(C)CN(c1ccccc1)c1nc(Cl)nc(Cl)c1Br
InChIInChI=1S/C14H12BrCl2N3/c1-9(2)8-20(10-6-4-3-5-7-10)13-11(15)12(16)18-14(17)19-13/h3-7H,1,8H2,2H3
InChIKeyAIKXCKNMTSCUOG-UHFFFAOYSA-N
XLogP5.26
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.08
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-chloro-4-N-(3,4-difluorophenyl)-6-N-methyl-4-N-(2-methylprop-2-enyl)pyrimidine-4,6-diamine
CID 134185226
6-chloro-N-ethyl-2,5-dimethyl-N-phenylpyrimidin-4-amine
CID 63734032
N,3-dimethyl-N-(2-methylprop-2-enyl)quinoxalin-2-amine
CID 133439230
(N-(4,6-dichloro-1,3,5-triazin-2-yl)anilino)methanesulfonic acid
CID 14951685
2-chloro-4-N,6-N-didodecyl-4-N,6-N-diphenylpyrimidine-4,6-diamine
CID 154412006
N-(2-cyclopenta-2,4-dien-1-ylprop-2-enyl)-N-phenylaniline
CID 175102826
6-chloro-N-ethyl-4,5-dimethyl-N-phenylpyridazin-3-amine
CID 63271493
1-(2,5-dichloropyrimidin-4-yl)-1-phenylhydrazine
CID 130391718
3-bromo-2-chloro-N-methyl-N-(2-methylprop-2-enyl)benzamide
CID 103993167
2-chloro-4-N,5-N-didodecyl-4-N,5-N-diphenylpyrimidine-4,5-diamine
CID 22768331
1-chloro-N-ethyl-N-(2-methylprop-2-enyl)isoquinoline-4-carboxamide
CID 106765897
3-N-methyl-3-N-(2-methylprop-2-enyl)quinoxaline-2,3-diamine
CID 102987357

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,6-dichloro-N-(2-methylprop-2-enyl)-N-phenylpyrimidin-4-amine?
The IUPAC name of 5-bromo-2,6-dichloro-N-(2-methylprop-2-enyl)-N-phenylpyrimidin-4-amine (CID 155614749) is 5-bromo-2,6-dichloro-N-(2-methylprop-2-enyl)-N-phenylpyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2,6-dichloro-N-(2-methylprop-2-enyl)-N-phenylpyrimidin-4-amine?
The canonical SMILES for 5-bromo-2,6-dichloro-N-(2-methylprop-2-enyl)-N-phenylpyrimidin-4-amine is C=C(C)CN(c1ccccc1)c1nc(Cl)nc(Cl)c1Br.
What is the InChIKey of 5-bromo-2,6-dichloro-N-(2-methylprop-2-enyl)-N-phenylpyrimidin-4-amine?
The InChIKey is AIKXCKNMTSCUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrCl2N3/c1-9(2)8-20(10-6-4-3-5-7-10)13-11(15)12(16)18-14(17)19-13/h3-7H,1,8H2,2H3.
What are the key properties of 5-bromo-2,6-dichloro-N-(2-methylprop-2-enyl)-N-phenylpyrimidin-4-amine?
5-bromo-2,6-dichloro-N-(2-methylprop-2-enyl)-N-phenylpyrimidin-4-amine has a molecular weight of 373.08 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,6-dichloro-N-(2-methylprop-2-enyl)-N-phenylpyrimidin-4-amine is sourced from PubChem (CID 155614749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).