1-(2-aminoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione

C22H21ClF3N5O4 — CID 129112595

IUPAC1-(2-aminoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione
SMILESCn1c2c(c(=O)n(CCN)c1=O)N(Cc1ccc(Cl)cc1)C(Oc1cccc(OC(F)(F)F)c1)N2
InChIInChI=1S/C22H21ClF3N5O4/c1-29-18-17(19(32)30(10-9-27)21(29)33)31(12-13-5-7-14(23)8-6-13)20(28-18)34-15-3-2-4-16(11-15)35-22(24,25)26/h2-8,11,20,28H,9-10,12,27H2,1H3
InChIKeyQZXGYCHEGAFRDZ-UHFFFAOYSA-N
MW511.89 g/mol
LogP2.85
Rot. Bonds7

About 1-(2-aminoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione

1-(2-aminoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione (PubChem CID 129112595) has the molecular formula C22H21ClF3N5O4 and a molecular weight of 511.89 g/mol. Its IUPAC name is 1-(2-aminoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1-(2-aminoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione
PubChem CID129112595
Molecular FormulaC22H21ClF3N5O4
Molecular Weight511.89 g/mol
Exact Mass511.12
IUPAC Name1-(2-aminoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione
SMILESCn1c2c(c(=O)n(CCN)c1=O)N(Cc1ccc(Cl)cc1)C(Oc1cccc(OC(F)(F)F)c1)N2
InChIInChI=1S/C22H21ClF3N5O4/c1-29-18-17(19(32)30(10-9-27)21(29)33)31(12-13-5-7-14(23)8-6-13)20(28-18)34-15-3-2-4-16(11-15)35-22(24,25)26/h2-8,11,20,28H,9-10,12,27H2,1H3
InChIKeyQZXGYCHEGAFRDZ-UHFFFAOYSA-N
XLogP2.85
TPSA103.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.89
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione?
The IUPAC name of 1-(2-aminoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione (CID 129112595) is 1-(2-aminoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione.
What is the SMILES notation for 1-(2-aminoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione?
The canonical SMILES for 1-(2-aminoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione is Cn1c2c(c(=O)n(CCN)c1=O)N(Cc1ccc(Cl)cc1)C(Oc1cccc(OC(F)(F)F)c1)N2.
What is the InChIKey of 1-(2-aminoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione?
The InChIKey is QZXGYCHEGAFRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N5O4/c1-29-18-17(19(32)30(10-9-27)21(29)33)31(12-13-5-7-14(23)8-6-13)20(28-18)34-15-3-2-4-16(11-15)35-22(24,25)26/h2-8,11,20,28H,9-10,12,27H2,1H3.
What are the key properties of 1-(2-aminoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione?
1-(2-aminoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione has a molecular weight of 511.89 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione is sourced from PubChem (CID 129112595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).