2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide

C27H26N4O5 — CID 93159415

IUPAC2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)N[C@H](C)c3ccccc3)c(=O)n(Cc3cccc(OC)c3)c2=O)cc1
InChIInChI=1S/C27H26N4O5/c1-18(20-9-5-4-6-10-20)28-25(32)24-26(33)30(17-19-8-7-11-23(16-19)36-3)27(34)31(29-24)21-12-14-22(35-2)15-13-21/h4-16,18H,17H2,1-3H3,(H,28,32)/t18-/m1/s1
InChIKeySAJMBUKTVBQJJJ-GOSISDBHSA-N
MW486.53 g/mol
LogP2.95
Rot. Bonds8

About 2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide

2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide (PubChem CID 93159415) has the molecular formula C27H26N4O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
PubChem CID93159415
Molecular FormulaC27H26N4O5
Molecular Weight486.53 g/mol
Exact Mass486.19
IUPAC Name2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)N[C@H](C)c3ccccc3)c(=O)n(Cc3cccc(OC)c3)c2=O)cc1
InChIInChI=1S/C27H26N4O5/c1-18(20-9-5-4-6-10-20)28-25(32)24-26(33)30(17-19-8-7-11-23(16-19)36-3)27(34)31(29-24)21-12-14-22(35-2)15-13-21/h4-16,18H,17H2,1-3H3,(H,28,32)/t18-/m1/s1
InChIKeySAJMBUKTVBQJJJ-GOSISDBHSA-N
XLogP2.95
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(3-methoxyphenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
CID 46004459
N-[(2S)-butan-2-yl]-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 93159412
2-(2-fluorophenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
CID 46003948
4-benzyl-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159027
4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159059
4-[(3-chlorophenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
CID 46004399
4-[(3-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1S)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159078
4-benzyl-2-(4-fluorophenyl)-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93158893
2-(3,5-dimethylphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-propan-2-yl-1,2,4-triazine-6-carboxamide
CID 42836536
4-benzyl-2-(3,4-dimethylphenyl)-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159132
4-benzyl-2-(3,5-dimethylphenyl)-3,5-dioxo-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
CID 46006032
4-[(4-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159035

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide (CID 93159415) is 2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide is COc1ccc(-n2nc(C(=O)N[C@H](C)c3ccccc3)c(=O)n(Cc3cccc(OC)c3)c2=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide?
The InChIKey is SAJMBUKTVBQJJJ-GOSISDBHSA-N. The full InChI is InChI=1S/C27H26N4O5/c1-18(20-9-5-4-6-10-20)28-25(32)24-26(33)30(17-19-8-7-11-23(16-19)36-3)27(34)31(29-24)21-12-14-22(35-2)15-13-21/h4-16,18H,17H2,1-3H3,(H,28,32)/t18-/m1/s1.
What are the key properties of 2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide?
2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide has a molecular weight of 486.53 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 93159415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).