6-(3-chlorophenyl)-5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione

C25H19ClN6O2 — CID 178059143

IUPAC6-(3-chlorophenyl)-5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
SMILESNc1ccccc1N(N)c1c(-c2cccc(Cl)c2)[nH]c(=O)n(-c2cncc3ccccc23)c1=O
InChIInChI=1S/C25H19ClN6O2/c26-17-8-5-7-15(12-17)22-23(32(28)20-11-4-3-10-19(20)27)24(33)31(25(34)30-22)21-14-29-13-16-6-1-2-9-18(16)21/h1-14H,27-28H2,(H,30,34)
InChIKeyKNBKNSLGSPIZTO-UHFFFAOYSA-N
MW470.92 g/mol
LogP3.99
Rot. Bonds4

About 6-(3-chlorophenyl)-5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione

6-(3-chlorophenyl)-5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione (PubChem CID 178059143) has the molecular formula C25H19ClN6O2 and a molecular weight of 470.92 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3-chlorophenyl)-5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
PubChem CID178059143
Molecular FormulaC25H19ClN6O2
Molecular Weight470.92 g/mol
Exact Mass470.13
IUPAC Name6-(3-chlorophenyl)-5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
SMILESNc1ccccc1N(N)c1c(-c2cccc(Cl)c2)[nH]c(=O)n(-c2cncc3ccccc23)c1=O
InChIInChI=1S/C25H19ClN6O2/c26-17-8-5-7-15(12-17)22-23(32(28)20-11-4-3-10-19(20)27)24(33)31(25(34)30-22)21-14-29-13-16-6-1-2-9-18(16)21/h1-14H,27-28H2,(H,30,34)
InChIKeyKNBKNSLGSPIZTO-UHFFFAOYSA-N
XLogP3.99
TPSA123.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.92
LogP ≤ 53.99
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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Related Compounds

2-[3-isoquinolin-4-yl-6-(3-methylphenyl)-2,4-dioxo-1H-pyrimidin-5-yl]isoindole-1,3-dione
CID 178059028
3-isoquinolin-4-yl-7-naphthalen-2-yl-1H-quinazoline-2,4-dione
CID 170773945
7-(2-chloro-6-fluorophenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
CID 170772233
3-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)benzonitrile
CID 170773098
6-(1,1-difluoroethyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
CID 166085752
6-(2-chlorophenyl)-3-isoquinolin-4-yl-1H-furo[3,2-d]pyrimidine-2,4-dione
CID 177214172
7-(2-chlorophenyl)-3-isoquinolin-4-yl-6-methyl-1H-quinazoline-2,4-dione
CID 170772873
6-(3,4-dichlorophenyl)-5-(5,6-dimethylbenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
CID 178059222
6-(3,4-dichlorophenyl)-5-(5,6-difluorobenzotriazol-1-yl)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
CID 178058759
6-(difluoromethyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
CID 166085950
7-(5-chloro-2-methoxy-4-pyridinyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
CID 170773339
7-[2-chloro-6-(5-morpholin-4-yl-3-pyridinyl)phenyl]-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
CID 170773095

Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(3-chlorophenyl)-5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione (CID 178059143) is 6-(3-chlorophenyl)-5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(3-chlorophenyl)-5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(3-chlorophenyl)-5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione is Nc1ccccc1N(N)c1c(-c2cccc(Cl)c2)[nH]c(=O)n(-c2cncc3ccccc23)c1=O.
What is the InChIKey of 6-(3-chlorophenyl)-5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione?
The InChIKey is KNBKNSLGSPIZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN6O2/c26-17-8-5-7-15(12-17)22-23(32(28)20-11-4-3-10-19(20)27)24(33)31(25(34)30-22)21-14-29-13-16-6-1-2-9-18(16)21/h1-14H,27-28H2,(H,30,34).
What are the key properties of 6-(3-chlorophenyl)-5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione?
6-(3-chlorophenyl)-5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione has a molecular weight of 470.92 g/mol, XLogP of 3.99, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 178059143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).