2,4-diamino-6-(4-bromo-2-fluoro-3-methylphenyl)pyrimidine-5-carbonitrile

C12H9BrFN5 — CID 169398857

IUPAC2,4-diamino-6-(4-bromo-2-fluoro-3-methylphenyl)pyrimidine-5-carbonitrile
SMILESCc1c(Br)ccc(-c2nc(N)nc(N)c2C#N)c1F
InChIInChI=1S/C12H9BrFN5/c1-5-8(13)3-2-6(9(5)14)10-7(4-15)11(16)19-12(17)18-10/h2-3H,1H3,(H4,16,17,18,19)
InChIKeyKSYOHUHZSWRWEV-UHFFFAOYSA-N
MW322.14 g/mol
LogP2.39
Rot. Bonds1

About 2,4-diamino-6-(4-bromo-2-fluoro-3-methylphenyl)pyrimidine-5-carbonitrile

2,4-diamino-6-(4-bromo-2-fluoro-3-methylphenyl)pyrimidine-5-carbonitrile (PubChem CID 169398857) has the molecular formula C12H9BrFN5 and a molecular weight of 322.14 g/mol. Its IUPAC name is 2,4-diamino-6-(4-bromo-2-fluoro-3-methylphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-(4-bromo-2-fluoro-3-methylphenyl)pyrimidine-5-carbonitrile
PubChem CID169398857
Molecular FormulaC12H9BrFN5
Molecular Weight322.14 g/mol
Exact Mass321.00
IUPAC Name2,4-diamino-6-(4-bromo-2-fluoro-3-methylphenyl)pyrimidine-5-carbonitrile
SMILESCc1c(Br)ccc(-c2nc(N)nc(N)c2C#N)c1F
InChIInChI=1S/C12H9BrFN5/c1-5-8(13)3-2-6(9(5)14)10-7(4-15)11(16)19-12(17)18-10/h2-3H,1H3,(H4,16,17,18,19)
InChIKeyKSYOHUHZSWRWEV-UHFFFAOYSA-N
XLogP2.39
TPSA101.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.14
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-diamino-6-(3-bromo-2,4-difluorophenyl)pyrimidine-5-carbonitrile
CID 169397709
2,4-diamino-6-(4-bromo-2-methylphenyl)pyrimidine-5-carbonitrile
CID 169396212
2,4-diamino-6-(2-bromo-3,5-difluorophenyl)pyrimidine-5-carbonitrile
CID 169396365
2,4-diamino-6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
CID 169396194
2,4-diamino-6-(3-bromo-4-fluoro-2,6-dimethylphenyl)pyrimidine-5-carbonitrile
CID 169398682
2,4-diamino-6-(3-fluoro-4-iodo-2-methoxyphenyl)pyrimidine-5-carbonitrile
CID 169398825
2,4-diamino-6-(2-chloro-4-fluorophenyl)pyrimidine-5-carbonitrile
CID 169396041
2,4-diamino-6-(2,3,4-trihydroxyphenyl)pyrimidine-5-carbonitrile
CID 169396057
2,4-diamino-6-(2,3-difluoro-6-hydroxyphenyl)pyrimidine-5-carbonitrile
CID 169398963
2,4-diamino-6-(2,4-dihydroxyphenyl)pyrimidine-5-carbonitrile
CID 169395987
2,4-diamino-6-(6-chloro-2,4-difluoro-3-methylphenyl)pyrimidine-5-carbonitrile
CID 169398820
2,4-diamino-6-(6-chloro-2,3-difluorophenyl)pyrimidine-5-carbonitrile
CID 169396291

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-(4-bromo-2-fluoro-3-methylphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-(4-bromo-2-fluoro-3-methylphenyl)pyrimidine-5-carbonitrile (CID 169398857) is 2,4-diamino-6-(4-bromo-2-fluoro-3-methylphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-(4-bromo-2-fluoro-3-methylphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-(4-bromo-2-fluoro-3-methylphenyl)pyrimidine-5-carbonitrile is Cc1c(Br)ccc(-c2nc(N)nc(N)c2C#N)c1F.
What is the InChIKey of 2,4-diamino-6-(4-bromo-2-fluoro-3-methylphenyl)pyrimidine-5-carbonitrile?
The InChIKey is KSYOHUHZSWRWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN5/c1-5-8(13)3-2-6(9(5)14)10-7(4-15)11(16)19-12(17)18-10/h2-3H,1H3,(H4,16,17,18,19).
What are the key properties of 2,4-diamino-6-(4-bromo-2-fluoro-3-methylphenyl)pyrimidine-5-carbonitrile?
2,4-diamino-6-(4-bromo-2-fluoro-3-methylphenyl)pyrimidine-5-carbonitrile has a molecular weight of 322.14 g/mol, XLogP of 2.39, 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-fluoro-3-methylphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 169398857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).