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

C23H19ClN6O5 — CID 56655772

IUPAC2-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrimidine-5-carboxylic acid
SMILESCCn1c(=O)nc(Nc2ccc(Oc3ncc(C(=O)O)cn3)cc2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C23H19ClN6O5/c1-2-29-22(33)28-20(30(23(29)34)13-14-3-5-16(24)6-4-14)27-17-7-9-18(10-8-17)35-21-25-11-15(12-26-21)19(31)32/h3-12H,2,13H2,1H3,(H,31,32)(H,27,28,33)
InChIKeySUMZJCFJATXVOY-UHFFFAOYSA-N
MW494.90 g/mol
LogP3.15
Rot. Bonds8

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

2-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrimidine-5-carboxylic acid (PubChem CID 56655772) has the molecular formula C23H19ClN6O5 and a molecular weight of 494.90 g/mol. Its IUPAC name is 2-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrimidine-5-carboxylic acid
PubChem CID56655772
Molecular FormulaC23H19ClN6O5
Molecular Weight494.90 g/mol
Exact Mass494.11
IUPAC Name2-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrimidine-5-carboxylic acid
SMILESCCn1c(=O)nc(Nc2ccc(Oc3ncc(C(=O)O)cn3)cc2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C23H19ClN6O5/c1-2-29-22(33)28-20(30(23(29)34)13-14-3-5-16(24)6-4-14)27-17-7-9-18(10-8-17)35-21-25-11-15(12-26-21)19(31)32/h3-12H,2,13H2,1H3,(H,31,32)(H,27,28,33)
InChIKeySUMZJCFJATXVOY-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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrimidine-5-carboxylic acid (CID 56655772) is 2-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrimidine-5-carboxylic acid is CCn1c(=O)nc(Nc2ccc(Oc3ncc(C(=O)O)cn3)cc2)n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 2-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrimidine-5-carboxylic acid?
The InChIKey is SUMZJCFJATXVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6O5/c1-2-29-22(33)28-20(30(23(29)34)13-14-3-5-16(24)6-4-14)27-17-7-9-18(10-8-17)35-21-25-11-15(12-26-21)19(31)32/h3-12H,2,13H2,1H3,(H,31,32)(H,27,28,33).
What are the key properties of 2-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrimidine-5-carboxylic acid?
2-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrimidine-5-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 2-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 56655772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).