5-(N,2-diaminoanilino)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione

C26H18F4N6O2 — CID 178058894

IUPAC5-(N,2-diaminoanilino)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
SMILESNc1ccccc1N(N)c1c(-c2ccc(F)c(C(F)(F)F)c2)[nH]c(=O)n(-c2cncc3ccccc23)c1=O
InChIInChI=1S/C26H18F4N6O2/c27-18-10-9-14(11-17(18)26(28,29)30)22-23(36(32)20-8-4-3-7-19(20)31)24(37)35(25(38)34-22)21-13-33-12-15-5-1-2-6-16(15)21/h1-13H,31-32H2,(H,34,38)
InChIKeyHFHZUKGPFATHOE-UHFFFAOYSA-N
MW522.46 g/mol
LogP4.49
Rot. Bonds4

About 5-(N,2-diaminoanilino)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione

5-(N,2-diaminoanilino)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione (PubChem CID 178058894) has the molecular formula C26H18F4N6O2 and a molecular weight of 522.46 g/mol. Its IUPAC name is 5-(N,2-diaminoanilino)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(N,2-diaminoanilino)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
PubChem CID178058894
Molecular FormulaC26H18F4N6O2
Molecular Weight522.46 g/mol
Exact Mass522.14
IUPAC Name5-(N,2-diaminoanilino)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
SMILESNc1ccccc1N(N)c1c(-c2ccc(F)c(C(F)(F)F)c2)[nH]c(=O)n(-c2cncc3ccccc23)c1=O
InChIInChI=1S/C26H18F4N6O2/c27-18-10-9-14(11-17(18)26(28,29)30)22-23(36(32)20-8-4-3-7-19(20)31)24(37)35(25(38)34-22)21-13-33-12-15-5-1-2-6-16(15)21/h1-13H,31-32H2,(H,34,38)
InChIKeyHFHZUKGPFATHOE-UHFFFAOYSA-N
XLogP4.49
TPSA123.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.46
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(N,2-diaminoanilino)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-(N,2-diaminoanilino)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione (CID 178058894) is 5-(N,2-diaminoanilino)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-(N,2-diaminoanilino)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-(N,2-diaminoanilino)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione is Nc1ccccc1N(N)c1c(-c2ccc(F)c(C(F)(F)F)c2)[nH]c(=O)n(-c2cncc3ccccc23)c1=O.
What is the InChIKey of 5-(N,2-diaminoanilino)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione?
The InChIKey is HFHZUKGPFATHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F4N6O2/c27-18-10-9-14(11-17(18)26(28,29)30)22-23(36(32)20-8-4-3-7-19(20)31)24(37)35(25(38)34-22)21-13-33-12-15-5-1-2-6-16(15)21/h1-13H,31-32H2,(H,34,38).
What are the key properties of 5-(N,2-diaminoanilino)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione?
5-(N,2-diaminoanilino)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione has a molecular weight of 522.46 g/mol, XLogP of 4.49, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(N,2-diaminoanilino)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 178058894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).