1-[(4-chlorophenyl)methyl]-3-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-6-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-1,3,5-triazine-2,4-dione

C28H31ClN4O5 — CID 118945559

IUPAC1-[(4-chlorophenyl)methyl]-3-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-6-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-1,3,5-triazine-2,4-dione
SMILESCCc1oc2ccc(Nc3nc(=O)n(CC4COC(C)(C)OC4)c(=O)n3Cc3ccc(Cl)cc3)cc2c1C
InChIInChI=1S/C28H31ClN4O5/c1-5-23-17(2)22-12-21(10-11-24(22)38-23)30-25-31-26(34)33(14-19-15-36-28(3,4)37-16-19)27(35)32(25)13-18-6-8-20(29)9-7-18/h6-12,19H,5,13-16H2,1-4H3,(H,30,31,34)
InChIKeyPZLPJTFPYOYHKF-UHFFFAOYSA-N
MW539.03 g/mol
LogP4.87
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-3-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-6-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-1,3,5-triazine-2,4-dione

1-[(4-chlorophenyl)methyl]-3-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-6-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-1,3,5-triazine-2,4-dione (PubChem CID 118945559) has the molecular formula C28H31ClN4O5 and a molecular weight of 539.03 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-6-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-6-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-1,3,5-triazine-2,4-dione
PubChem CID118945559
Molecular FormulaC28H31ClN4O5
Molecular Weight539.03 g/mol
Exact Mass538.20
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-6-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-1,3,5-triazine-2,4-dione
SMILESCCc1oc2ccc(Nc3nc(=O)n(CC4COC(C)(C)OC4)c(=O)n3Cc3ccc(Cl)cc3)cc2c1C
InChIInChI=1S/C28H31ClN4O5/c1-5-23-17(2)22-12-21(10-11-24(22)38-23)30-25-31-26(34)33(14-19-15-36-28(3,4)37-16-19)27(35)32(25)13-18-6-8-20(29)9-7-18/h6-12,19H,5,13-16H2,1-4H3,(H,30,31,34)
InChIKeyPZLPJTFPYOYHKF-UHFFFAOYSA-N
XLogP4.87
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.03
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[(4-chlorophenyl)methyl]-3-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-6-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-1,3,5-triazine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-6-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-1,3,5-triazine-2,4-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-6-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-1,3,5-triazine-2,4-dione (CID 118945559) is 1-[(4-chlorophenyl)methyl]-3-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-6-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-6-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-1,3,5-triazine-2,4-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-6-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-1,3,5-triazine-2,4-dione is CCc1oc2ccc(Nc3nc(=O)n(CC4COC(C)(C)OC4)c(=O)n3Cc3ccc(Cl)cc3)cc2c1C.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-6-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-1,3,5-triazine-2,4-dione?
The InChIKey is PZLPJTFPYOYHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O5/c1-5-23-17(2)22-12-21(10-11-24(22)38-23)30-25-31-26(34)33(14-19-15-36-28(3,4)37-16-19)27(35)32(25)13-18-6-8-20(29)9-7-18/h6-12,19H,5,13-16H2,1-4H3,(H,30,31,34).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-6-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-1,3,5-triazine-2,4-dione?
1-[(4-chlorophenyl)methyl]-3-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-6-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-1,3,5-triazine-2,4-dione has a molecular weight of 539.03 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[(2,2-dimethyl-1,3-dioxan-5-yl)methyl]-6-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 118945559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).