5-(3,4-difluorophenyl)-4-N-phenylpyrimidine-2,4-diamine

C16H12F2N4 — CID 69227473

IUPAC5-(3,4-difluorophenyl)-4-N-phenylpyrimidine-2,4-diamine
SMILESNc1ncc(-c2ccc(F)c(F)c2)c(Nc2ccccc2)n1
InChIInChI=1S/C16H12F2N4/c17-13-7-6-10(8-14(13)18)12-9-20-16(19)22-15(12)21-11-4-2-1-3-5-11/h1-9H,(H3,19,20,21,22)
InChIKeyWOCZUGDEMCWAMW-UHFFFAOYSA-N
MW298.30 g/mol
LogP3.75
Rot. Bonds3

About 5-(3,4-difluorophenyl)-4-N-phenylpyrimidine-2,4-diamine

5-(3,4-difluorophenyl)-4-N-phenylpyrimidine-2,4-diamine (PubChem CID 69227473) has the molecular formula C16H12F2N4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-4-N-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)-4-N-phenylpyrimidine-2,4-diamine
PubChem CID69227473
Molecular FormulaC16H12F2N4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name5-(3,4-difluorophenyl)-4-N-phenylpyrimidine-2,4-diamine
SMILESNc1ncc(-c2ccc(F)c(F)c2)c(Nc2ccccc2)n1
InChIInChI=1S/C16H12F2N4/c17-13-7-6-10(8-14(13)18)12-9-20-16(19)22-15(12)21-11-4-2-1-3-5-11/h1-9H,(H3,19,20,21,22)
InChIKeyWOCZUGDEMCWAMW-UHFFFAOYSA-N
XLogP3.75
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-4-N-phenylpyrimidine-2,4-diamine?
The IUPAC name of 5-(3,4-difluorophenyl)-4-N-phenylpyrimidine-2,4-diamine (CID 69227473) is 5-(3,4-difluorophenyl)-4-N-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-(3,4-difluorophenyl)-4-N-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 5-(3,4-difluorophenyl)-4-N-phenylpyrimidine-2,4-diamine is Nc1ncc(-c2ccc(F)c(F)c2)c(Nc2ccccc2)n1.
What is the InChIKey of 5-(3,4-difluorophenyl)-4-N-phenylpyrimidine-2,4-diamine?
The InChIKey is WOCZUGDEMCWAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N4/c17-13-7-6-10(8-14(13)18)12-9-20-16(19)22-15(12)21-11-4-2-1-3-5-11/h1-9H,(H3,19,20,21,22).
What are the key properties of 5-(3,4-difluorophenyl)-4-N-phenylpyrimidine-2,4-diamine?
5-(3,4-difluorophenyl)-4-N-phenylpyrimidine-2,4-diamine has a molecular weight of 298.30 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)-4-N-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 69227473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).