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

C21H17F3N6O2 — CID 178058823

IUPAC5-[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
InChIInChI=1S/C21H17F3N6O2/c1-11-18(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/h2-10H,25-26H2,1H3,(H,28,32)
InChIKeyZEXWAOKNOWDRAO-UHFFFAOYSA-N
MW442.40 g/mol
LogP3.00
Rot. Bonds3

About 5-[N,2-diamino-5-(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 178058823) has the molecular formula C21H17F3N6O2 and a molecular weight of 442.40 g/mol. Its IUPAC name is 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-5-(trifluoromethyl)anilino]-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione
PubChem CID178058823
Molecular FormulaC21H17F3N6O2
Molecular Weight442.40 g/mol
Exact Mass442.14
IUPAC Name5-[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
InChIInChI=1S/C21H17F3N6O2/c1-11-18(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/h2-10H,25-26H2,1H3,(H,28,32)
InChIKeyZEXWAOKNOWDRAO-UHFFFAOYSA-N
XLogP3.00
TPSA123.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 53.00
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

CID 44413498
CID 44413498
CID 137634318
CID 137634318
CID 137636442
CID 137636442
CID 137642237
CID 137642237
CID 137644278
CID 137644278
CID 137647553
CID 137647553
CID 138746309
CID 138746309
CID 138746881
CID 138746881
CID 172842878
CID 172842878
CID 172844955
CID 172844955
CID 137638165
CID 137638165
CID 177647929
CID 177647929

Frequently Asked Questions

What is the IUPAC name of 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-5-(trifluoromethyl)anilino]-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione (CID 178058823) is 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-5-(trifluoromethyl)anilino]-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 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.
What is the InChIKey of 5-[N,2-diamino-5-(trifluoromethyl)anilino]-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is ZEXWAOKNOWDRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O2/c1-11-18(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/h2-10H,25-26H2,1H3,(H,28,32).
What are the key properties of 5-[N,2-diamino-5-(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 442.40 g/mol, XLogP of 3.00, 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-5-(trifluoromethyl)anilino]-3-isoquinolin-4-yl-6-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 178058823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).