1-[(4-chlorophenyl)methyl]-3-ethyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-dione;ethyl 5-chloro-6-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylate

C41H37Cl3N10O7 — CID 161110975

IUPAC1-[(4-chlorophenyl)methyl]-3-ethyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-dione;ethyl 5-chloro-6-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Oc2ccc(Nc3nc(=O)n(CC)c(=O)n3Cc3ccc(Cl)cc3)cc2)c(Cl)c1.CCn1c(=O)nc(-n2cccn2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C26H23Cl2N5O5.C15H14ClN5O2/c1-3-32-25(35)31-24(33(26(32)36)15-16-5-7-18(27)8-6-16)30-19-9-11-20(12-10-19)38-22-21(28)13-17(14-29-22)23(34)37-4-2;1-2-19-14(22)18-13(21-9-3-8-17-21)20(15(19)23)10-11-4-6-12(16)7-5-11/h5-14H,3-4,15H2,1-2H3,(H,30,31,35);3-9H,2,10H2,1H3
InChIKeyUJRKVYIOKKCDNC-UHFFFAOYSA-N
MW888.17 g/mol
LogP6.20
Rot. Bonds13

About 1-[(4-chlorophenyl)methyl]-3-ethyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-dione;ethyl 5-chloro-6-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylate

1-[(4-chlorophenyl)methyl]-3-ethyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-dione;ethyl 5-chloro-6-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylate (PubChem CID 161110975) has the molecular formula C41H37Cl3N10O7 and a molecular weight of 888.17 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-ethyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-dione;ethyl 5-chloro-6-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylate.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-ethyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-dione;ethyl 5-chloro-6-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylate
PubChem CID161110975
Molecular FormulaC41H37Cl3N10O7
Molecular Weight888.17 g/mol
Exact Mass886.19
IUPAC Name1-[(4-chlorophenyl)methyl]-3-ethyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-dione;ethyl 5-chloro-6-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Oc2ccc(Nc3nc(=O)n(CC)c(=O)n3Cc3ccc(Cl)cc3)cc2)c(Cl)c1.CCn1c(=O)nc(-n2cccn2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C26H23Cl2N5O5.C15H14ClN5O2/c1-3-32-25(35)31-24(33(26(32)36)15-16-5-7-18(27)8-6-16)30-19-9-11-20(12-10-19)38-22-21(28)13-17(14-29-22)23(34)37-4-2;1-2-19-14(22)18-13(21-9-3-8-17-21)20(15(19)23)10-11-4-6-12(16)7-5-11/h5-14H,3-4,15H2,1-2H3,(H,30,31,35);3-9H,2,10H2,1H3
InChIKeyUJRKVYIOKKCDNC-UHFFFAOYSA-N
XLogP6.20
TPSA192.05 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.17
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Analyze 1-[(4-chlorophenyl)methyl]-3-ethyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-dione;ethyl 5-chloro-6-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-4-methyl-1,3-thiazole-5-carboxylate
CID 130278632
N-[4-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-2-pyridinyl]propanamide
CID 130279147
methyl 6-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrimidine-4-carboxylate
CID 130278430
N-[5-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]-2-pyridinyl]propanamide
CID 118945672
4-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-2-carboxylic acid
CID 130278392
6-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrimidine-4-carboxylic acid
CID 118945626
6-[4-[[5-ethyl-1-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxamide
CID 118945736
2-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-4-carbonitrile
CID 118945710
5-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrazine-2-carbonitrile
CID 118945458
1-[(4-chlorophenyl)methyl]-6-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-(2-oxobutyl)-1,3,5-triazine-2,4-dione
CID 159389633
methyl 3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-chloro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate
CID 121295672
methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-3-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoate
CID 121295638

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-ethyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-dione;ethyl 5-chloro-6-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylate?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-ethyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-dione;ethyl 5-chloro-6-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylate (CID 161110975) is 1-[(4-chlorophenyl)methyl]-3-ethyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-dione;ethyl 5-chloro-6-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylate.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-ethyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-dione;ethyl 5-chloro-6-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylate?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-ethyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-dione;ethyl 5-chloro-6-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylate is CCOC(=O)c1cnc(Oc2ccc(Nc3nc(=O)n(CC)c(=O)n3Cc3ccc(Cl)cc3)cc2)c(Cl)c1.CCn1c(=O)nc(-n2cccn2)n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-ethyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-dione;ethyl 5-chloro-6-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylate?
The InChIKey is UJRKVYIOKKCDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N5O5.C15H14ClN5O2/c1-3-32-25(35)31-24(33(26(32)36)15-16-5-7-18(27)8-6-16)30-19-9-11-20(12-10-19)38-22-21(28)13-17(14-29-22)23(34)37-4-2;1-2-19-14(22)18-13(21-9-3-8-17-21)20(15(19)23)10-11-4-6-12(16)7-5-11/h5-14H,3-4,15H2,1-2H3,(H,30,31,35);3-9H,2,10H2,1H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-ethyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-dione;ethyl 5-chloro-6-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylate?
1-[(4-chlorophenyl)methyl]-3-ethyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-dione;ethyl 5-chloro-6-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylate has a molecular weight of 888.17 g/mol, XLogP of 6.20, 13 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-ethyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-dione;ethyl 5-chloro-6-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylate is sourced from PubChem (CID 161110975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).