2-N-(3-bromophenyl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine

C17H13BrF2N4 — CID 112931959

IUPAC2-N-(3-bromophenyl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc(F)c(F)c2)nc(Nc2cccc(Br)c2)n1
InChIInChI=1S/C17H13BrF2N4/c1-10-7-16(22-13-5-6-14(19)15(20)9-13)24-17(21-10)23-12-4-2-3-11(18)8-12/h2-9H,1H3,(H2,21,22,23,24)
InChIKeyIRRCYNAUFUOSHY-UHFFFAOYSA-N
MW391.22 g/mol
LogP5.31
Rot. Bonds4

About 2-N-(3-bromophenyl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine

2-N-(3-bromophenyl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine (PubChem CID 112931959) has the molecular formula C17H13BrF2N4 and a molecular weight of 391.22 g/mol. Its IUPAC name is 2-N-(3-bromophenyl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-bromophenyl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
PubChem CID112931959
Molecular FormulaC17H13BrF2N4
Molecular Weight391.22 g/mol
Exact Mass390.03
IUPAC Name2-N-(3-bromophenyl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc(F)c(F)c2)nc(Nc2cccc(Br)c2)n1
InChIInChI=1S/C17H13BrF2N4/c1-10-7-16(22-13-5-6-14(19)15(20)9-13)24-17(21-10)23-12-4-2-3-11(18)8-12/h2-9H,1H3,(H2,21,22,23,24)
InChIKeyIRRCYNAUFUOSHY-UHFFFAOYSA-N
XLogP5.31
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.22
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-N-(3-bromophenyl)-4-N-(4-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929488
2-N-(3-bromophenyl)-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112931864
2-N-(3-bromophenyl)-4-N-(3,4-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928197
2-N-(4-chlorophenyl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929886
3-[[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932328
2-N-(3-bromophenyl)-4-N-(2,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112931953
2-N-(2-bromophenyl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112931941
2-N-(3-bromophenyl)-4-N-(2,6-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928396
5-N-(3-bromophenyl)-3-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969169
2-N-(3-chloro-4-methylphenyl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112930142
4-N-(3-chloro-4-methylphenyl)-2-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112930110
3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194538

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-bromophenyl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-bromophenyl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine (CID 112931959) is 2-N-(3-bromophenyl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-bromophenyl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-bromophenyl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine is Cc1cc(Nc2ccc(F)c(F)c2)nc(Nc2cccc(Br)c2)n1.
What is the InChIKey of 2-N-(3-bromophenyl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine?
The InChIKey is IRRCYNAUFUOSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF2N4/c1-10-7-16(22-13-5-6-14(19)15(20)9-13)24-17(21-10)23-12-4-2-3-11(18)8-12/h2-9H,1H3,(H2,21,22,23,24).
What are the key properties of 2-N-(3-bromophenyl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine?
2-N-(3-bromophenyl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine has a molecular weight of 391.22 g/mol, XLogP of 5.31, 4 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-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112931959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).