N-(4-bromo-2,6-dimethylphenyl)-2,5-dichloropyrimidin-4-amine

C12H10BrCl2N3 — CID 79632109

IUPACN-(4-bromo-2,6-dimethylphenyl)-2,5-dichloropyrimidin-4-amine
SMILESCc1cc(Br)cc(C)c1Nc1nc(Cl)ncc1Cl
InChIInChI=1S/C12H10BrCl2N3/c1-6-3-8(13)4-7(2)10(6)17-11-9(14)5-16-12(15)18-11/h3-5H,1-2H3,(H,16,17,18)
InChIKeyKYYDPATUTOUXQC-UHFFFAOYSA-N
MW347.04 g/mol
LogP4.91
Rot. Bonds2

About N-(4-bromo-2,6-dimethylphenyl)-2,5-dichloropyrimidin-4-amine

N-(4-bromo-2,6-dimethylphenyl)-2,5-dichloropyrimidin-4-amine (PubChem CID 79632109) has the molecular formula C12H10BrCl2N3 and a molecular weight of 347.04 g/mol. Its IUPAC name is N-(4-bromo-2,6-dimethylphenyl)-2,5-dichloropyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-bromo-2,6-dimethylphenyl)-2,5-dichloropyrimidin-4-amine
PubChem CID79632109
Molecular FormulaC12H10BrCl2N3
Molecular Weight347.04 g/mol
Exact Mass344.94
IUPAC NameN-(4-bromo-2,6-dimethylphenyl)-2,5-dichloropyrimidin-4-amine
SMILESCc1cc(Br)cc(C)c1Nc1nc(Cl)ncc1Cl
InChIInChI=1S/C12H10BrCl2N3/c1-6-3-8(13)4-7(2)10(6)17-11-9(14)5-16-12(15)18-11/h3-5H,1-2H3,(H,16,17,18)
InChIKeyKYYDPATUTOUXQC-UHFFFAOYSA-N
XLogP4.91
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.04
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,6-dimethylphenyl)-2,5-dichloropyrimidin-4-amine?
The IUPAC name of N-(4-bromo-2,6-dimethylphenyl)-2,5-dichloropyrimidin-4-amine (CID 79632109) is N-(4-bromo-2,6-dimethylphenyl)-2,5-dichloropyrimidin-4-amine.
What is the SMILES notation for N-(4-bromo-2,6-dimethylphenyl)-2,5-dichloropyrimidin-4-amine?
The canonical SMILES for N-(4-bromo-2,6-dimethylphenyl)-2,5-dichloropyrimidin-4-amine is Cc1cc(Br)cc(C)c1Nc1nc(Cl)ncc1Cl.
What is the InChIKey of N-(4-bromo-2,6-dimethylphenyl)-2,5-dichloropyrimidin-4-amine?
The InChIKey is KYYDPATUTOUXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrCl2N3/c1-6-3-8(13)4-7(2)10(6)17-11-9(14)5-16-12(15)18-11/h3-5H,1-2H3,(H,16,17,18).
What are the key properties of N-(4-bromo-2,6-dimethylphenyl)-2,5-dichloropyrimidin-4-amine?
N-(4-bromo-2,6-dimethylphenyl)-2,5-dichloropyrimidin-4-amine has a molecular weight of 347.04 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,6-dimethylphenyl)-2,5-dichloropyrimidin-4-amine is sourced from PubChem (CID 79632109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).