4-N-(3,4,5-trifluorophenyl)pyrimidine-4,5-diamine

C10H7F3N4 — CID 79917364

IUPAC4-N-(3,4,5-trifluorophenyl)pyrimidine-4,5-diamine
SMILESNc1cncnc1Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C10H7F3N4/c11-6-1-5(2-7(12)9(6)13)17-10-8(14)3-15-4-16-10/h1-4H,14H2,(H,15,16,17)
InChIKeyHKCGRUDRLJCDKJ-UHFFFAOYSA-N
MW240.19 g/mol
LogP2.22
Rot. Bonds2

About 4-N-(3,4,5-trifluorophenyl)pyrimidine-4,5-diamine

4-N-(3,4,5-trifluorophenyl)pyrimidine-4,5-diamine (PubChem CID 79917364) has the molecular formula C10H7F3N4 and a molecular weight of 240.19 g/mol. Its IUPAC name is 4-N-(3,4,5-trifluorophenyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(3,4,5-trifluorophenyl)pyrimidine-4,5-diamine
PubChem CID79917364
Molecular FormulaC10H7F3N4
Molecular Weight240.19 g/mol
Exact Mass240.06
IUPAC Name4-N-(3,4,5-trifluorophenyl)pyrimidine-4,5-diamine
SMILESNc1cncnc1Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C10H7F3N4/c11-6-1-5(2-7(12)9(6)13)17-10-8(14)3-15-4-16-10/h1-4H,14H2,(H,15,16,17)
InChIKeyHKCGRUDRLJCDKJ-UHFFFAOYSA-N
XLogP2.22
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.19
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3,4,5-trifluorophenyl)pyrimidine-4,5-diamine?
The IUPAC name of 4-N-(3,4,5-trifluorophenyl)pyrimidine-4,5-diamine (CID 79917364) is 4-N-(3,4,5-trifluorophenyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(3,4,5-trifluorophenyl)pyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(3,4,5-trifluorophenyl)pyrimidine-4,5-diamine is Nc1cncnc1Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of 4-N-(3,4,5-trifluorophenyl)pyrimidine-4,5-diamine?
The InChIKey is HKCGRUDRLJCDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N4/c11-6-1-5(2-7(12)9(6)13)17-10-8(14)3-15-4-16-10/h1-4H,14H2,(H,15,16,17).
What are the key properties of 4-N-(3,4,5-trifluorophenyl)pyrimidine-4,5-diamine?
4-N-(3,4,5-trifluorophenyl)pyrimidine-4,5-diamine has a molecular weight of 240.19 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,4,5-trifluorophenyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 79917364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).