N-(4-bromo-3,5-dimethylphenyl)-1-pyrimidin-4-ylethane-1,2-diamine

C14H17BrN4 — CID 107573279

IUPACN-(4-bromo-3,5-dimethylphenyl)-1-pyrimidin-4-ylethane-1,2-diamine
SMILESCc1cc(NC(CN)c2ccncn2)cc(C)c1Br
InChIInChI=1S/C14H17BrN4/c1-9-5-11(6-10(2)14(9)15)19-13(7-16)12-3-4-17-8-18-12/h3-6,8,13,19H,7,16H2,1-2H3
InChIKeyJRRRYHSYDTXSCL-UHFFFAOYSA-N
MW321.22 g/mol
LogP2.97
Rot. Bonds4

About N-(4-bromo-3,5-dimethylphenyl)-1-pyrimidin-4-ylethane-1,2-diamine

N-(4-bromo-3,5-dimethylphenyl)-1-pyrimidin-4-ylethane-1,2-diamine (PubChem CID 107573279) has the molecular formula C14H17BrN4 and a molecular weight of 321.22 g/mol. Its IUPAC name is N-(4-bromo-3,5-dimethylphenyl)-1-pyrimidin-4-ylethane-1,2-diamine.

Molecular Properties

Compound NameN-(4-bromo-3,5-dimethylphenyl)-1-pyrimidin-4-ylethane-1,2-diamine
PubChem CID107573279
Molecular FormulaC14H17BrN4
Molecular Weight321.22 g/mol
Exact Mass320.06
IUPAC NameN-(4-bromo-3,5-dimethylphenyl)-1-pyrimidin-4-ylethane-1,2-diamine
SMILESCc1cc(NC(CN)c2ccncn2)cc(C)c1Br
InChIInChI=1S/C14H17BrN4/c1-9-5-11(6-10(2)14(9)15)19-13(7-16)12-3-4-17-8-18-12/h3-6,8,13,19H,7,16H2,1-2H3
InChIKeyJRRRYHSYDTXSCL-UHFFFAOYSA-N
XLogP2.97
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3,5-dimethylphenyl)-1-pyrimidin-4-ylethane-1,2-diamine?
The IUPAC name of N-(4-bromo-3,5-dimethylphenyl)-1-pyrimidin-4-ylethane-1,2-diamine (CID 107573279) is N-(4-bromo-3,5-dimethylphenyl)-1-pyrimidin-4-ylethane-1,2-diamine.
What is the SMILES notation for N-(4-bromo-3,5-dimethylphenyl)-1-pyrimidin-4-ylethane-1,2-diamine?
The canonical SMILES for N-(4-bromo-3,5-dimethylphenyl)-1-pyrimidin-4-ylethane-1,2-diamine is Cc1cc(NC(CN)c2ccncn2)cc(C)c1Br.
What is the InChIKey of N-(4-bromo-3,5-dimethylphenyl)-1-pyrimidin-4-ylethane-1,2-diamine?
The InChIKey is JRRRYHSYDTXSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4/c1-9-5-11(6-10(2)14(9)15)19-13(7-16)12-3-4-17-8-18-12/h3-6,8,13,19H,7,16H2,1-2H3.
What are the key properties of N-(4-bromo-3,5-dimethylphenyl)-1-pyrimidin-4-ylethane-1,2-diamine?
N-(4-bromo-3,5-dimethylphenyl)-1-pyrimidin-4-ylethane-1,2-diamine has a molecular weight of 321.22 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3,5-dimethylphenyl)-1-pyrimidin-4-ylethane-1,2-diamine is sourced from PubChem (CID 107573279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).