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

C20H16F2N6O2 — CID 178059058

IUPAC5-(N,2-diamino-4,5-difluoroanilino)-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)n(-c2cncc3ccccc23)c(=O)c1N(N)c1cc(F)c(F)cc1N
InChIInChI=1S/C20H16F2N6O2/c1-10-18(28(24)16-7-14(22)13(21)6-15(16)23)19(29)27(20(30)26-10)17-9-25-8-11-4-2-3-5-12(11)17/h2-9H,23-24H2,1H3,(H,26,30)
InChIKeyVHNWRTOSYSZWJE-UHFFFAOYSA-N
MW410.38 g/mol
LogP2.25
Rot. Bonds3

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

5-(N,2-diamino-4,5-difluoroanilino)-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione (PubChem CID 178059058) has the molecular formula C20H16F2N6O2 and a molecular weight of 410.38 g/mol. Its IUPAC name is 5-(N,2-diamino-4,5-difluoroanilino)-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(N,2-diamino-4,5-difluoroanilino)-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione
PubChem CID178059058
Molecular FormulaC20H16F2N6O2
Molecular Weight410.38 g/mol
Exact Mass410.13
IUPAC Name5-(N,2-diamino-4,5-difluoroanilino)-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)n(-c2cncc3ccccc23)c(=O)c1N(N)c1cc(F)c(F)cc1N
InChIInChI=1S/C20H16F2N6O2/c1-10-18(28(24)16-7-14(22)13(21)6-15(16)23)19(29)27(20(30)26-10)17-9-25-8-11-4-2-3-5-12(11)17/h2-9H,23-24H2,1H3,(H,26,30)
InChIKeyVHNWRTOSYSZWJE-UHFFFAOYSA-N
XLogP2.25
TPSA123.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 52.25
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'}

Analyze 5-(N,2-diamino-4,5-difluoroanilino)-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(N,2-diamino-4,5-difluoroanilino)-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-(N,2-diamino-4,5-difluoroanilino)-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione (CID 178059058) is 5-(N,2-diamino-4,5-difluoroanilino)-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-(N,2-diamino-4,5-difluoroanilino)-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-(N,2-diamino-4,5-difluoroanilino)-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione is Cc1[nH]c(=O)n(-c2cncc3ccccc23)c(=O)c1N(N)c1cc(F)c(F)cc1N.
What is the InChIKey of 5-(N,2-diamino-4,5-difluoroanilino)-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is VHNWRTOSYSZWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N6O2/c1-10-18(28(24)16-7-14(22)13(21)6-15(16)23)19(29)27(20(30)26-10)17-9-25-8-11-4-2-3-5-12(11)17/h2-9H,23-24H2,1H3,(H,26,30).
What are the key properties of 5-(N,2-diamino-4,5-difluoroanilino)-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione?
5-(N,2-diamino-4,5-difluoroanilino)-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 410.38 g/mol, XLogP of 2.25, 3 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-difluoroanilino)-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 178059058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).