5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-6-methyl-1-[(2,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione

C27H21F3N6O2 — CID 178058811

IUPAC5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-6-methyl-1-[(2,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione
SMILESCc1c(N(N)c2ccccc2N)c(=O)n(-c2cncc3ccccc23)c(=O)n1Cc1cc(F)c(F)cc1F
InChIInChI=1S/C27H21F3N6O2/c1-15-25(36(32)23-9-5-4-8-22(23)31)26(37)35(24-13-33-12-16-6-2-3-7-18(16)24)27(38)34(15)14-17-10-20(29)21(30)11-19(17)28/h2-13H,14,31-32H2,1H3
InChIKeyGEOILOQCQYUMEN-UHFFFAOYSA-N
MW518.50 g/mol
LogP3.92
Rot. Bonds5

About 5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-6-methyl-1-[(2,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione

5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-6-methyl-1-[(2,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione (PubChem CID 178058811) has the molecular formula C27H21F3N6O2 and a molecular weight of 518.50 g/mol. Its IUPAC name is 5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-6-methyl-1-[(2,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-6-methyl-1-[(2,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione
PubChem CID178058811
Molecular FormulaC27H21F3N6O2
Molecular Weight518.50 g/mol
Exact Mass518.17
IUPAC Name5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-6-methyl-1-[(2,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione
SMILESCc1c(N(N)c2ccccc2N)c(=O)n(-c2cncc3ccccc23)c(=O)n1Cc1cc(F)c(F)cc1F
InChIInChI=1S/C27H21F3N6O2/c1-15-25(36(32)23-9-5-4-8-22(23)31)26(37)35(24-13-33-12-16-6-2-3-7-18(16)24)27(38)34(15)14-17-10-20(29)21(30)11-19(17)28/h2-13H,14,31-32H2,1H3
InChIKeyGEOILOQCQYUMEN-UHFFFAOYSA-N
XLogP3.92
TPSA112.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.50
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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)-3-isoquinolin-4-yl-6-methyl-1-[(2,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-6-methyl-1-[(2,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione (CID 178058811) is 5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-6-methyl-1-[(2,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-6-methyl-1-[(2,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-6-methyl-1-[(2,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione is Cc1c(N(N)c2ccccc2N)c(=O)n(-c2cncc3ccccc23)c(=O)n1Cc1cc(F)c(F)cc1F.
What is the InChIKey of 5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-6-methyl-1-[(2,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione?
The InChIKey is GEOILOQCQYUMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N6O2/c1-15-25(36(32)23-9-5-4-8-22(23)31)26(37)35(24-13-33-12-16-6-2-3-7-18(16)24)27(38)34(15)14-17-10-20(29)21(30)11-19(17)28/h2-13H,14,31-32H2,1H3.
What are the key properties of 5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-6-methyl-1-[(2,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione?
5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-6-methyl-1-[(2,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione has a molecular weight of 518.50 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-6-methyl-1-[(2,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 178058811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).