N-[(2S)-butan-2-yl]-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide

C23H26N4O5 — CID 93159412

IUPACN-[(2S)-butan-2-yl]-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCC[C@H](C)NC(=O)c1nn(-c2ccc(OC)cc2)c(=O)n(Cc2cccc(OC)c2)c1=O
InChIInChI=1S/C23H26N4O5/c1-5-15(2)24-21(28)20-22(29)26(14-16-7-6-8-19(13-16)32-4)23(30)27(25-20)17-9-11-18(31-3)12-10-17/h6-13,15H,5,14H2,1-4H3,(H,24,28)/t15-/m0/s1
InChIKeyPAGNDPYAGPCDKE-HNNXBMFYSA-N
MW438.48 g/mol
LogP1.99
Rot. Bonds8

About N-[(2S)-butan-2-yl]-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide

N-[(2S)-butan-2-yl]-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 93159412) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
PubChem CID93159412
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC NameN-[(2S)-butan-2-yl]-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCC[C@H](C)NC(=O)c1nn(-c2ccc(OC)cc2)c(=O)n(Cc2cccc(OC)c2)c1=O
InChIInChI=1S/C23H26N4O5/c1-5-15(2)24-21(28)20-22(29)26(14-16-7-6-8-19(13-16)32-4)23(30)27(25-20)17-9-11-18(31-3)12-10-17/h6-13,15H,5,14H2,1-4H3,(H,24,28)/t15-/m0/s1
InChIKeyPAGNDPYAGPCDKE-HNNXBMFYSA-N
XLogP1.99
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 93159412) is N-[(2S)-butan-2-yl]-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide is CC[C@H](C)NC(=O)c1nn(-c2ccc(OC)cc2)c(=O)n(Cc2cccc(OC)c2)c1=O.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The InChIKey is PAGNDPYAGPCDKE-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H26N4O5/c1-5-15(2)24-21(28)20-22(29)26(14-16-7-6-8-19(13-16)32-4)23(30)27(25-20)17-9-11-18(31-3)12-10-17/h6-13,15H,5,14H2,1-4H3,(H,24,28)/t15-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
N-[(2S)-butan-2-yl]-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 438.48 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 93159412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).