6-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrimidine-4-carboxylic acid

C23H19ClN6O5 — CID 118945626

IUPAC6-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrimidine-4-carboxylic acid
SMILESCCn1c(=O)nc(Nc2ccc(Oc3cc(C(=O)O)ncn3)cc2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C23H19ClN6O5/c1-2-29-22(33)28-21(30(23(29)34)12-14-3-5-15(24)6-4-14)27-16-7-9-17(10-8-16)35-19-11-18(20(31)32)25-13-26-19/h3-11,13H,2,12H2,1H3,(H,31,32)(H,27,28,33)
InChIKeyGOXSCOHGFJWVRZ-UHFFFAOYSA-N
MW494.90 g/mol
LogP3.15
Rot. Bonds8

About 6-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrimidine-4-carboxylic acid

6-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrimidine-4-carboxylic acid (PubChem CID 118945626) has the molecular formula C23H19ClN6O5 and a molecular weight of 494.90 g/mol. Its IUPAC name is 6-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrimidine-4-carboxylic acid
PubChem CID118945626
Molecular FormulaC23H19ClN6O5
Molecular Weight494.90 g/mol
Exact Mass494.11
IUPAC Name6-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrimidine-4-carboxylic acid
SMILESCCn1c(=O)nc(Nc2ccc(Oc3cc(C(=O)O)ncn3)cc2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C23H19ClN6O5/c1-2-29-22(33)28-21(30(23(29)34)12-14-3-5-15(24)6-4-14)27-16-7-9-17(10-8-16)35-19-11-18(20(31)32)25-13-26-19/h3-11,13H,2,12H2,1H3,(H,31,32)(H,27,28,33)
InChIKeyGOXSCOHGFJWVRZ-UHFFFAOYSA-N
XLogP3.15
TPSA141.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.90
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

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
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
3-[3-[(4-chlorophenyl)methyl]-4-[4-(6-chloropyrimidin-4-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
CID 121295541
(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(6-fluoropyrimidin-4-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 121295631
2-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-4-carbonitrile
CID 118945710
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
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
5-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrazine-2-carbonitrile
CID 118945458
2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-pyridin-2-yloxyanilino)-1,3,5-triazin-1-yl]methyl]-1-methylcyclopropane-1-carboxylic acid
CID 174228497
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
5-[4-[[1-[(5-chloro-2-pyridinyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxylic acid
CID 130278609
(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(5-chloropyrazin-2-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 121295474

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrimidine-4-carboxylic acid?
The IUPAC name of 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) is 6-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrimidine-4-carboxylic acid is CCn1c(=O)nc(Nc2ccc(Oc3cc(C(=O)O)ncn3)cc2)n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 6-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrimidine-4-carboxylic acid?
The InChIKey is GOXSCOHGFJWVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6O5/c1-2-29-22(33)28-21(30(23(29)34)12-14-3-5-15(24)6-4-14)27-16-7-9-17(10-8-16)35-19-11-18(20(31)32)25-13-26-19/h3-11,13H,2,12H2,1H3,(H,31,32)(H,27,28,33).
What are the key properties of 6-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrimidine-4-carboxylic acid?
6-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrimidine-4-carboxylic acid has a molecular weight of 494.90 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 118945626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).