4-(2,3,4-trifluorophenyl)-1H-pyrimidine-4,6-diamine

C10H9F3N4 — CID 70012858

IUPAC4-(2,3,4-trifluorophenyl)-1H-pyrimidine-4,6-diamine
SMILESNC1=CC(N)(c2ccc(F)c(F)c2F)N=CN1
InChIInChI=1S/C10H9F3N4/c11-6-2-1-5(8(12)9(6)13)10(15)3-7(14)16-4-17-10/h1-4H,14-15H2,(H,16,17)
InChIKeyHZUGFDIOUDWVQQ-UHFFFAOYSA-N
MW242.20 g/mol
LogP0.65
Rot. Bonds1

About 4-(2,3,4-trifluorophenyl)-1H-pyrimidine-4,6-diamine

4-(2,3,4-trifluorophenyl)-1H-pyrimidine-4,6-diamine (PubChem CID 70012858) has the molecular formula C10H9F3N4 and a molecular weight of 242.20 g/mol. Its IUPAC name is 4-(2,3,4-trifluorophenyl)-1H-pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-(2,3,4-trifluorophenyl)-1H-pyrimidine-4,6-diamine
PubChem CID70012858
Molecular FormulaC10H9F3N4
Molecular Weight242.20 g/mol
Exact Mass242.08
IUPAC Name4-(2,3,4-trifluorophenyl)-1H-pyrimidine-4,6-diamine
SMILESNC1=CC(N)(c2ccc(F)c(F)c2F)N=CN1
InChIInChI=1S/C10H9F3N4/c11-6-2-1-5(8(12)9(6)13)10(15)3-7(14)16-4-17-10/h1-4H,14-15H2,(H,16,17)
InChIKeyHZUGFDIOUDWVQQ-UHFFFAOYSA-N
XLogP0.65
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 50.65
H-Bond Donors ≤ 53
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-(2,3,4-trifluorophenyl)-1H-pyrimidine-4,6-diamine?
The IUPAC name of 4-(2,3,4-trifluorophenyl)-1H-pyrimidine-4,6-diamine (CID 70012858) is 4-(2,3,4-trifluorophenyl)-1H-pyrimidine-4,6-diamine.
What is the SMILES notation for 4-(2,3,4-trifluorophenyl)-1H-pyrimidine-4,6-diamine?
The canonical SMILES for 4-(2,3,4-trifluorophenyl)-1H-pyrimidine-4,6-diamine is NC1=CC(N)(c2ccc(F)c(F)c2F)N=CN1.
What is the InChIKey of 4-(2,3,4-trifluorophenyl)-1H-pyrimidine-4,6-diamine?
The InChIKey is HZUGFDIOUDWVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4/c11-6-2-1-5(8(12)9(6)13)10(15)3-7(14)16-4-17-10/h1-4H,14-15H2,(H,16,17).
What are the key properties of 4-(2,3,4-trifluorophenyl)-1H-pyrimidine-4,6-diamine?
4-(2,3,4-trifluorophenyl)-1H-pyrimidine-4,6-diamine has a molecular weight of 242.20 g/mol, XLogP of 0.65, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4-trifluorophenyl)-1H-pyrimidine-4,6-diamine is sourced from PubChem (CID 70012858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).