6-[4-(dimethylamino)phenyl]-1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione

C23H21F3N4O2 — CID 175665064

IUPAC6-[4-(dimethylamino)phenyl]-1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCN(C)c1ccc(-c2cc3c(c(=O)n(C)c(=O)n3C)n2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H21F3N4O2/c1-27(2)16-9-5-14(6-10-16)18-13-19-20(21(31)29(4)22(32)28(19)3)30(18)17-11-7-15(8-12-17)23(24,25)26/h5-13H,1-4H3
InChIKeyNYCQFOISZKNFBI-UHFFFAOYSA-N
MW442.44 g/mol
LogP3.78
Rot. Bonds3

About 6-[4-(dimethylamino)phenyl]-1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione

6-[4-(dimethylamino)phenyl]-1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 175665064) has the molecular formula C23H21F3N4O2 and a molecular weight of 442.44 g/mol. Its IUPAC name is 6-[4-(dimethylamino)phenyl]-1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[4-(dimethylamino)phenyl]-1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID175665064
Molecular FormulaC23H21F3N4O2
Molecular Weight442.44 g/mol
Exact Mass442.16
IUPAC Name6-[4-(dimethylamino)phenyl]-1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCN(C)c1ccc(-c2cc3c(c(=O)n(C)c(=O)n3C)n2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H21F3N4O2/c1-27(2)16-9-5-14(6-10-16)18-13-19-20(21(31)29(4)22(32)28(19)3)30(18)17-11-7-15(8-12-17)23(24,25)26/h5-13H,1-4H3
InChIKeyNYCQFOISZKNFBI-UHFFFAOYSA-N
XLogP3.78
TPSA52.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-6-(4-methylphenyl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-dione
CID 175665080
5-(4-methoxyphenyl)-1,3-dimethyl-6-(4-methylphenyl)pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 175665078
N,N-dimethyl-4-(trifluoromethyl)aniline
CID 6432341
1,3,5-tris[4-(dimethylamino)phenyl]-1,3,5-triazinane-2,4,6-trione
CID 46894310
N-[7-(dimethylamino)-1,4-dimethyl-2,3-dioxoquinoxalin-6-yl]-4-(trifluoromethyl)benzamide
CID 50792045
1-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
CID 130182854
6-[4-(dimethylamino)phenyl]-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione
CID 3730617
3-amino-1-methyl-5-[4-(trifluoromethyl)phenyl]pyridin-2-one
CID 117222163
ethane;1-methyl-2-[4-(trifluoromethyl)phenyl]indol-5-amine
CID 144945360
N-[4-(4-carbazol-9-ylphenyl)phenyl]-4-(4-phenylphenyl)-N-[4-[4-(trifluoromethyl)phenyl]phenyl]aniline
CID 138467780
N,N-diiodo-1-[4-(trifluoromethyl)phenyl]methanamine;(1,3,7,9-tetramethyl-2,6-dioxopurin-8-ylidene)platinum
CID 87352178
CID 101239700
CID 101239700

Frequently Asked Questions

What is the IUPAC name of 6-[4-(dimethylamino)phenyl]-1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[4-(dimethylamino)phenyl]-1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 175665064) is 6-[4-(dimethylamino)phenyl]-1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[4-(dimethylamino)phenyl]-1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[4-(dimethylamino)phenyl]-1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione is CN(C)c1ccc(-c2cc3c(c(=O)n(C)c(=O)n3C)n2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 6-[4-(dimethylamino)phenyl]-1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is NYCQFOISZKNFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O2/c1-27(2)16-9-5-14(6-10-16)18-13-19-20(21(31)29(4)22(32)28(19)3)30(18)17-11-7-15(8-12-17)23(24,25)26/h5-13H,1-4H3.
What are the key properties of 6-[4-(dimethylamino)phenyl]-1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione?
6-[4-(dimethylamino)phenyl]-1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 442.44 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(dimethylamino)phenyl]-1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 175665064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).