N-(2-azido-5-methylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine

C12H9F3N6 — CID 118271642

IUPACN-(2-azido-5-methylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1ccc(N=[N+]=[N-])c(Nc2nccc(C(F)(F)F)n2)c1
InChIInChI=1S/C12H9F3N6/c1-7-2-3-8(20-21-16)9(6-7)18-11-17-5-4-10(19-11)12(13,14)15/h2-6H,1H3,(H,17,18,19)
InChIKeyHPNWBYCVXNMINM-UHFFFAOYSA-N
MW294.24 g/mol
LogP4.49
Rot. Bonds3

About N-(2-azido-5-methylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine

N-(2-azido-5-methylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 118271642) has the molecular formula C12H9F3N6 and a molecular weight of 294.24 g/mol. Its IUPAC name is N-(2-azido-5-methylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(2-azido-5-methylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID118271642
Molecular FormulaC12H9F3N6
Molecular Weight294.24 g/mol
Exact Mass294.08
IUPAC NameN-(2-azido-5-methylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1ccc(N=[N+]=[N-])c(Nc2nccc(C(F)(F)F)n2)c1
InChIInChI=1S/C12H9F3N6/c1-7-2-3-8(20-21-16)9(6-7)18-11-17-5-4-10(19-11)12(13,14)15/h2-6H,1H3,(H,17,18,19)
InChIKeyHPNWBYCVXNMINM-UHFFFAOYSA-N
XLogP4.49
TPSA86.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-azido-5-methylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-(2-azido-5-methylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine (CID 118271642) is N-(2-azido-5-methylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-(2-azido-5-methylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-(2-azido-5-methylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine is Cc1ccc(N=[N+]=[N-])c(Nc2nccc(C(F)(F)F)n2)c1.
What is the InChIKey of N-(2-azido-5-methylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is HPNWBYCVXNMINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N6/c1-7-2-3-8(20-21-16)9(6-7)18-11-17-5-4-10(19-11)12(13,14)15/h2-6H,1H3,(H,17,18,19).
What are the key properties of N-(2-azido-5-methylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine?
N-(2-azido-5-methylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 294.24 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-azido-5-methylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 118271642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).