5-[N,2-diamino-4-(trifluoromethyl)anilino]-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione;5-[N,2-diamino-5-(trifluoromethyl)anilino]-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione

C42H34F6N12O4 — CID 178058821

IUPAC5-[N,2-diamino-4-(trifluoromethyl)anilino]-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione;5-[N,2-diamino-5-(trifluoromethyl)anilino]-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)n(-c2cncc3ccccc23)c(=O)c1N(N)c1cc(C(F)(F)F)ccc1N.Cc1[nH]c(=O)n(-c2cncc3ccccc23)c(=O)c1N(N)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/2C21H17F3N6O2/c1-11-18(30(26)16-7-6-13(8-15(16)25)21(22,23)24)19(31)29(20(32)28-11)17-10-27-9-12-4-2-3-5-14(12)17;1-11-18(30(26)16-8-13(21(22,23)24)6-7-15(16)25)19(31)29(20(32)28-11)17-10-27-9-12-4-2-3-5-14(12)17/h2*2-10H,25-26H2,1H3,(H,28,32)
InChIKeyIDTNDXWFRGFMHM-UHFFFAOYSA-N
MW884.80 g/mol
LogP5.99
Rot. Bonds6

About 5-[N,2-diamino-4-(trifluoromethyl)anilino]-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione;5-[N,2-diamino-5-(trifluoromethyl)anilino]-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione

5-[N,2-diamino-4-(trifluoromethyl)anilino]-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione;5-[N,2-diamino-5-(trifluoromethyl)anilino]-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione (PubChem CID 178058821) has the molecular formula C42H34F6N12O4 and a molecular weight of 884.80 g/mol. Its IUPAC name is 5-[N,2-diamino-4-(trifluoromethyl)anilino]-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione;5-[N,2-diamino-5-(trifluoromethyl)anilino]-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[N,2-diamino-4-(trifluoromethyl)anilino]-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione;5-[N,2-diamino-5-(trifluoromethyl)anilino]-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione
PubChem CID178058821
Molecular FormulaC42H34F6N12O4
Molecular Weight884.80 g/mol
Exact Mass884.27
IUPAC Name5-[N,2-diamino-4-(trifluoromethyl)anilino]-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione;5-[N,2-diamino-5-(trifluoromethyl)anilino]-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)n(-c2cncc3ccccc23)c(=O)c1N(N)c1cc(C(F)(F)F)ccc1N.Cc1[nH]c(=O)n(-c2cncc3ccccc23)c(=O)c1N(N)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/2C21H17F3N6O2/c1-11-18(30(26)16-7-6-13(8-15(16)25)21(22,23)24)19(31)29(20(32)28-11)17-10-27-9-12-4-2-3-5-14(12)17;1-11-18(30(26)16-8-13(21(22,23)24)6-7-15(16)25)19(31)29(20(32)28-11)17-10-27-9-12-4-2-3-5-14(12)17/h2*2-10H,25-26H2,1H3,(H,28,32)
InChIKeyIDTNDXWFRGFMHM-UHFFFAOYSA-N
XLogP5.99
TPSA246.06 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500884.80
LogP ≤ 55.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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-(trifluoromethyl)anilino]-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione;5-[N,2-diamino-5-(trifluoromethyl)anilino]-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[N,2-diamino-4-(trifluoromethyl)anilino]-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione;5-[N,2-diamino-5-(trifluoromethyl)anilino]-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[N,2-diamino-4-(trifluoromethyl)anilino]-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione;5-[N,2-diamino-5-(trifluoromethyl)anilino]-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione (CID 178058821) is 5-[N,2-diamino-4-(trifluoromethyl)anilino]-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione;5-[N,2-diamino-5-(trifluoromethyl)anilino]-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[N,2-diamino-4-(trifluoromethyl)anilino]-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione;5-[N,2-diamino-5-(trifluoromethyl)anilino]-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[N,2-diamino-4-(trifluoromethyl)anilino]-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione;5-[N,2-diamino-5-(trifluoromethyl)anilino]-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione is Cc1[nH]c(=O)n(-c2cncc3ccccc23)c(=O)c1N(N)c1cc(C(F)(F)F)ccc1N.Cc1[nH]c(=O)n(-c2cncc3ccccc23)c(=O)c1N(N)c1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 5-[N,2-diamino-4-(trifluoromethyl)anilino]-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione;5-[N,2-diamino-5-(trifluoromethyl)anilino]-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is IDTNDXWFRGFMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H17F3N6O2/c1-11-18(30(26)16-7-6-13(8-15(16)25)21(22,23)24)19(31)29(20(32)28-11)17-10-27-9-12-4-2-3-5-14(12)17;1-11-18(30(26)16-8-13(21(22,23)24)6-7-15(16)25)19(31)29(20(32)28-11)17-10-27-9-12-4-2-3-5-14(12)17/h2*2-10H,25-26H2,1H3,(H,28,32).
What are the key properties of 5-[N,2-diamino-4-(trifluoromethyl)anilino]-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione;5-[N,2-diamino-5-(trifluoromethyl)anilino]-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione?
5-[N,2-diamino-4-(trifluoromethyl)anilino]-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione;5-[N,2-diamino-5-(trifluoromethyl)anilino]-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 884.80 g/mol, XLogP of 5.99, 6 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N,2-diamino-4-(trifluoromethyl)anilino]-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione;5-[N,2-diamino-5-(trifluoromethyl)anilino]-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 178058821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).