5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-dichloro-3-pyridinyl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione

C24H15Cl2F2N7O2 — CID 178058990

IUPAC5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-dichloro-3-pyridinyl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
SMILESNc1cc(F)c(F)cc1N(N)c1c(-c2cnc(Cl)c(Cl)c2)[nH]c(=O)n(-c2cncc3ccccc23)c1=O
InChIInChI=1S/C24H15Cl2F2N7O2/c25-14-5-12(9-32-22(14)26)20-21(35(30)18-7-16(28)15(27)6-17(18)29)23(36)34(24(37)33-20)19-10-31-8-11-3-1-2-4-13(11)19/h1-10H,29-30H2,(H,33,37)
InChIKeyPWDXEENFAFSXCI-UHFFFAOYSA-N
MW542.33 g/mol
LogP4.32
Rot. Bonds4

About 5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-dichloro-3-pyridinyl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione

5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-dichloro-3-pyridinyl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione (PubChem CID 178058990) has the molecular formula C24H15Cl2F2N7O2 and a molecular weight of 542.33 g/mol. Its IUPAC name is 5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-dichloro-3-pyridinyl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-dichloro-3-pyridinyl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
PubChem CID178058990
Molecular FormulaC24H15Cl2F2N7O2
Molecular Weight542.33 g/mol
Exact Mass541.06
IUPAC Name5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-dichloro-3-pyridinyl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
SMILESNc1cc(F)c(F)cc1N(N)c1c(-c2cnc(Cl)c(Cl)c2)[nH]c(=O)n(-c2cncc3ccccc23)c1=O
InChIInChI=1S/C24H15Cl2F2N7O2/c25-14-5-12(9-32-22(14)26)20-21(35(30)18-7-16(28)15(27)6-17(18)29)23(36)34(24(37)33-20)19-10-31-8-11-3-1-2-4-13(11)19/h1-10H,29-30H2,(H,33,37)
InChIKeyPWDXEENFAFSXCI-UHFFFAOYSA-N
XLogP4.32
TPSA135.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.33
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-difluoroanilino)-6-(5,6-dichloro-3-pyridinyl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-dichloro-3-pyridinyl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione (CID 178058990) is 5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-dichloro-3-pyridinyl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-dichloro-3-pyridinyl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-dichloro-3-pyridinyl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione is Nc1cc(F)c(F)cc1N(N)c1c(-c2cnc(Cl)c(Cl)c2)[nH]c(=O)n(-c2cncc3ccccc23)c1=O.
What is the InChIKey of 5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-dichloro-3-pyridinyl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione?
The InChIKey is PWDXEENFAFSXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2F2N7O2/c25-14-5-12(9-32-22(14)26)20-21(35(30)18-7-16(28)15(27)6-17(18)29)23(36)34(24(37)33-20)19-10-31-8-11-3-1-2-4-13(11)19/h1-10H,29-30H2,(H,33,37).
What are the key properties of 5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-dichloro-3-pyridinyl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione?
5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-dichloro-3-pyridinyl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione has a molecular weight of 542.33 g/mol, XLogP of 4.32, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(N,2-diamino-4,5-difluoroanilino)-6-(5,6-dichloro-3-pyridinyl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 178058990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).