2,4-diamino-6-(4-bromo-2-methylphenyl)pyrimidine-5-carbonitrile

C12H10BrN5 — CID 169396212

IUPAC2,4-diamino-6-(4-bromo-2-methylphenyl)pyrimidine-5-carbonitrile
SMILESCc1cc(Br)ccc1-c1nc(N)nc(N)c1C#N
InChIInChI=1S/C12H10BrN5/c1-6-4-7(13)2-3-8(6)10-9(5-14)11(15)18-12(16)17-10/h2-4H,1H3,(H4,15,16,17,18)
InChIKeyBSVPZFOTVCOLSC-UHFFFAOYSA-N
MW304.15 g/mol
LogP2.25
Rot. Bonds1

About 2,4-diamino-6-(4-bromo-2-methylphenyl)pyrimidine-5-carbonitrile

2,4-diamino-6-(4-bromo-2-methylphenyl)pyrimidine-5-carbonitrile (PubChem CID 169396212) has the molecular formula C12H10BrN5 and a molecular weight of 304.15 g/mol. Its IUPAC name is 2,4-diamino-6-(4-bromo-2-methylphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-(4-bromo-2-methylphenyl)pyrimidine-5-carbonitrile
PubChem CID169396212
Molecular FormulaC12H10BrN5
Molecular Weight304.15 g/mol
Exact Mass303.01
IUPAC Name2,4-diamino-6-(4-bromo-2-methylphenyl)pyrimidine-5-carbonitrile
SMILESCc1cc(Br)ccc1-c1nc(N)nc(N)c1C#N
InChIInChI=1S/C12H10BrN5/c1-6-4-7(13)2-3-8(6)10-9(5-14)11(15)18-12(16)17-10/h2-4H,1H3,(H4,15,16,17,18)
InChIKeyBSVPZFOTVCOLSC-UHFFFAOYSA-N
XLogP2.25
TPSA101.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.15
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-diamino-6-(2-methyl-4-pyrrolidin-1-ylphenyl)pyrimidine-5-carbonitrile
CID 169396379
2,4-diamino-6-(4-bromo-2-fluoro-3-methylphenyl)pyrimidine-5-carbonitrile
CID 169398857
2,4-diamino-6-[5-bromo-2-(cyanomethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169396785
2,4-diamino-6-[5-bromo-2-(2-methylpropoxy)phenyl]pyrimidine-5-carbonitrile
CID 169397375
2,4-diamino-6-(3-bromo-2,4-difluorophenyl)pyrimidine-5-carbonitrile
CID 169397709
2,4-diamino-6-(3,5-dibromophenyl)pyrimidine-5-carbonitrile
CID 169396136
2,4-diamino-6-(2,4-dihydroxyphenyl)pyrimidine-5-carbonitrile
CID 169395987
2,4-diamino-6-(2-chloro-4-fluorophenyl)pyrimidine-5-carbonitrile
CID 169396041
2-[4-bromo-2-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]propanoic acid
CID 169397511
2,4-diamino-6-(2-bromo-3,5-difluorophenyl)pyrimidine-5-carbonitrile
CID 169396365
2,4-diamino-6-(2-hydroxy-4-methoxyphenyl)pyrimidine-5-carbonitrile
CID 169395991
2,4-diamino-6-(3-bromo-4-fluoro-2,6-dimethylphenyl)pyrimidine-5-carbonitrile
CID 169398682

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-(4-bromo-2-methylphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-(4-bromo-2-methylphenyl)pyrimidine-5-carbonitrile (CID 169396212) is 2,4-diamino-6-(4-bromo-2-methylphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-(4-bromo-2-methylphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-(4-bromo-2-methylphenyl)pyrimidine-5-carbonitrile is Cc1cc(Br)ccc1-c1nc(N)nc(N)c1C#N.
What is the InChIKey of 2,4-diamino-6-(4-bromo-2-methylphenyl)pyrimidine-5-carbonitrile?
The InChIKey is BSVPZFOTVCOLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN5/c1-6-4-7(13)2-3-8(6)10-9(5-14)11(15)18-12(16)17-10/h2-4H,1H3,(H4,15,16,17,18).
What are the key properties of 2,4-diamino-6-(4-bromo-2-methylphenyl)pyrimidine-5-carbonitrile?
2,4-diamino-6-(4-bromo-2-methylphenyl)pyrimidine-5-carbonitrile has a molecular weight of 304.15 g/mol, XLogP of 2.25, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-(4-bromo-2-methylphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 169396212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).