2,4-diamino-6-[3-(bromomethyl)-4-fluorophenyl]pyrimidine-5-carbonitrile

C12H9BrFN5 — CID 169398795

IUPAC2,4-diamino-6-[3-(bromomethyl)-4-fluorophenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1ccc(F)c(CBr)c1
InChIInChI=1S/C12H9BrFN5/c13-4-7-3-6(1-2-9(7)14)10-8(5-15)11(16)19-12(17)18-10/h1-3H,4H2,(H4,16,17,18,19)
InChIKeyJCKNIQKHBPUPDS-UHFFFAOYSA-N
MW322.14 g/mol
LogP2.21
Rot. Bonds2

About 2,4-diamino-6-[3-(bromomethyl)-4-fluorophenyl]pyrimidine-5-carbonitrile

2,4-diamino-6-[3-(bromomethyl)-4-fluorophenyl]pyrimidine-5-carbonitrile (PubChem CID 169398795) has the molecular formula C12H9BrFN5 and a molecular weight of 322.14 g/mol. Its IUPAC name is 2,4-diamino-6-[3-(bromomethyl)-4-fluorophenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[3-(bromomethyl)-4-fluorophenyl]pyrimidine-5-carbonitrile
PubChem CID169398795
Molecular FormulaC12H9BrFN5
Molecular Weight322.14 g/mol
Exact Mass321.00
IUPAC Name2,4-diamino-6-[3-(bromomethyl)-4-fluorophenyl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1-c1ccc(F)c(CBr)c1
InChIInChI=1S/C12H9BrFN5/c13-4-7-3-6(1-2-9(7)14)10-8(5-15)11(16)19-12(17)18-10/h1-3H,4H2,(H4,16,17,18,19)
InChIKeyJCKNIQKHBPUPDS-UHFFFAOYSA-N
XLogP2.21
TPSA101.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.14
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,4-diamino-6-[3-(2,4-difluorophenyl)phenyl]pyrimidine-5-carbonitrile
CID 169396904
2,4-diamino-6-[4-[(2,5-difluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169396479
2,4-diamino-6-[3-fluoro-4-(propoxymethyl)phenyl]pyrimidine-5-carbonitrile
CID 169396618
2,4-diamino-6-(3-fluoro-4-methylsulfonylphenyl)pyrimidine-5-carbonitrile
CID 169398695
2,4-diamino-6-(3-bromo-4-hydroxyphenyl)pyrimidine-5-carbonitrile
CID 169396130
2,4-diamino-6-[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169397178
2,4-diamino-6-(2-bromo-3,5-difluorophenyl)pyrimidine-5-carbonitrile
CID 169396365
2,4-diamino-6-(3,5-dibromophenyl)pyrimidine-5-carbonitrile
CID 169396136
2,4-diamino-6-[3-fluoro-4-[(2-methylpiperidin-1-yl)methyl]phenyl]pyrimidine-5-carbonitrile
CID 169396631
2,4-diamino-6-(3-bromo-2,4-difluorophenyl)pyrimidine-5-carbonitrile
CID 169397709
2,4-diamino-6-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169396730
2,4-diamino-6-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]pyrimidine-5-carbonitrile
CID 169396454

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[3-(bromomethyl)-4-fluorophenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[3-(bromomethyl)-4-fluorophenyl]pyrimidine-5-carbonitrile (CID 169398795) is 2,4-diamino-6-[3-(bromomethyl)-4-fluorophenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[3-(bromomethyl)-4-fluorophenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[3-(bromomethyl)-4-fluorophenyl]pyrimidine-5-carbonitrile is N#Cc1c(N)nc(N)nc1-c1ccc(F)c(CBr)c1.
What is the InChIKey of 2,4-diamino-6-[3-(bromomethyl)-4-fluorophenyl]pyrimidine-5-carbonitrile?
The InChIKey is JCKNIQKHBPUPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN5/c13-4-7-3-6(1-2-9(7)14)10-8(5-15)11(16)19-12(17)18-10/h1-3H,4H2,(H4,16,17,18,19).
What are the key properties of 2,4-diamino-6-[3-(bromomethyl)-4-fluorophenyl]pyrimidine-5-carbonitrile?
2,4-diamino-6-[3-(bromomethyl)-4-fluorophenyl]pyrimidine-5-carbonitrile has a molecular weight of 322.14 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[3-(bromomethyl)-4-fluorophenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 169398795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).