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

C26H16Cl2F4N6O2 — CID 178058955

IUPAC5-(N,2-diamino-4,5-dichloroanilino)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
SMILESNc1cc(Cl)c(Cl)cc1N(N)c1c(-c2ccc(F)c(C(F)(F)F)c2)[nH]c(=O)n(-c2cncc3ccccc23)c1=O
InChIInChI=1S/C26H16Cl2F4N6O2/c27-16-8-19(33)20(9-17(16)28)38(34)23-22(12-5-6-18(29)15(7-12)26(30,31)32)36-25(40)37(24(23)39)21-11-35-10-13-3-1-2-4-14(13)21/h1-11H,33-34H2,(H,36,40)
InChIKeyFQGCKSCIZHADCE-UHFFFAOYSA-N
MW591.35 g/mol
LogP5.80
Rot. Bonds4

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

5-(N,2-diamino-4,5-dichloroanilino)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione (PubChem CID 178058955) has the molecular formula C26H16Cl2F4N6O2 and a molecular weight of 591.35 g/mol. Its IUPAC name is 5-(N,2-diamino-4,5-dichloroanilino)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(N,2-diamino-4,5-dichloroanilino)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
PubChem CID178058955
Molecular FormulaC26H16Cl2F4N6O2
Molecular Weight591.35 g/mol
Exact Mass590.06
IUPAC Name5-(N,2-diamino-4,5-dichloroanilino)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
SMILESNc1cc(Cl)c(Cl)cc1N(N)c1c(-c2ccc(F)c(C(F)(F)F)c2)[nH]c(=O)n(-c2cncc3ccccc23)c1=O
InChIInChI=1S/C26H16Cl2F4N6O2/c27-16-8-19(33)20(9-17(16)28)38(34)23-22(12-5-6-18(29)15(7-12)26(30,31)32)36-25(40)37(24(23)39)21-11-35-10-13-3-1-2-4-14(13)21/h1-11H,33-34H2,(H,36,40)
InChIKeyFQGCKSCIZHADCE-UHFFFAOYSA-N
XLogP5.80
TPSA123.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.35
LogP ≤ 55.80
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-diamino-4,5-dichloroanilino)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-(N,2-diamino-4,5-dichloroanilino)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione (CID 178058955) is 5-(N,2-diamino-4,5-dichloroanilino)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-(N,2-diamino-4,5-dichloroanilino)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-(N,2-diamino-4,5-dichloroanilino)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione is Nc1cc(Cl)c(Cl)cc1N(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-diamino-4,5-dichloroanilino)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione?
The InChIKey is FQGCKSCIZHADCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Cl2F4N6O2/c27-16-8-19(33)20(9-17(16)28)38(34)23-22(12-5-6-18(29)15(7-12)26(30,31)32)36-25(40)37(24(23)39)21-11-35-10-13-3-1-2-4-14(13)21/h1-11H,33-34H2,(H,36,40).
What are the key properties of 5-(N,2-diamino-4,5-dichloroanilino)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione?
5-(N,2-diamino-4,5-dichloroanilino)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione has a molecular weight of 591.35 g/mol, XLogP of 5.80, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(N,2-diamino-4,5-dichloroanilino)-6-[4-fluoro-3-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 178058955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).