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

C26H18ClF3N6O2 — CID 178058814

IUPAC6-[4-chloro-3-(trifluoromethyl)phenyl]-5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
SMILESNc1ccccc1N(N)c1c(-c2ccc(Cl)c(C(F)(F)F)c2)[nH]c(=O)n(-c2cncc3ccccc23)c1=O
InChIInChI=1S/C26H18ClF3N6O2/c27-18-10-9-14(11-17(18)26(28,29)30)22-23(36(32)20-8-4-3-7-19(20)31)24(37)35(25(38)34-22)21-13-33-12-15-5-1-2-6-16(15)21/h1-13H,31-32H2,(H,34,38)
InChIKeyAERJXOMZTQHXII-UHFFFAOYSA-N
MW538.92 g/mol
LogP5.01
Rot. Bonds4

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

6-[4-chloro-3-(trifluoromethyl)phenyl]-5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione (PubChem CID 178058814) has the molecular formula C26H18ClF3N6O2 and a molecular weight of 538.92 g/mol. Its IUPAC name is 6-[4-chloro-3-(trifluoromethyl)phenyl]-5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[4-chloro-3-(trifluoromethyl)phenyl]-5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
PubChem CID178058814
Molecular FormulaC26H18ClF3N6O2
Molecular Weight538.92 g/mol
Exact Mass538.11
IUPAC Name6-[4-chloro-3-(trifluoromethyl)phenyl]-5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione
SMILESNc1ccccc1N(N)c1c(-c2ccc(Cl)c(C(F)(F)F)c2)[nH]c(=O)n(-c2cncc3ccccc23)c1=O
InChIInChI=1S/C26H18ClF3N6O2/c27-18-10-9-14(11-17(18)26(28,29)30)22-23(36(32)20-8-4-3-7-19(20)31)24(37)35(25(38)34-22)21-13-33-12-15-5-1-2-6-16(15)21/h1-13H,31-32H2,(H,34,38)
InChIKeyAERJXOMZTQHXII-UHFFFAOYSA-N
XLogP5.01
TPSA123.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.92
LogP ≤ 55.01
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 6-[4-chloro-3-(trifluoromethyl)phenyl]-5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[4-chloro-3-(trifluoromethyl)phenyl]-5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione (CID 178058814) is 6-[4-chloro-3-(trifluoromethyl)phenyl]-5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[4-chloro-3-(trifluoromethyl)phenyl]-5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[4-chloro-3-(trifluoromethyl)phenyl]-5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione is Nc1ccccc1N(N)c1c(-c2ccc(Cl)c(C(F)(F)F)c2)[nH]c(=O)n(-c2cncc3ccccc23)c1=O.
What is the InChIKey of 6-[4-chloro-3-(trifluoromethyl)phenyl]-5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione?
The InChIKey is AERJXOMZTQHXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF3N6O2/c27-18-10-9-14(11-17(18)26(28,29)30)22-23(36(32)20-8-4-3-7-19(20)31)24(37)35(25(38)34-22)21-13-33-12-15-5-1-2-6-16(15)21/h1-13H,31-32H2,(H,34,38).
What are the key properties of 6-[4-chloro-3-(trifluoromethyl)phenyl]-5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione?
6-[4-chloro-3-(trifluoromethyl)phenyl]-5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione has a molecular weight of 538.92 g/mol, XLogP of 5.01, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-chloro-3-(trifluoromethyl)phenyl]-5-(N,2-diaminoanilino)-3-isoquinolin-4-yl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 178058814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).