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

C25H21ClN4O5 — CID 118683523

IUPAC6-[4-[[5-[(4-chlorophenyl)methyl]-3-ethyl-2,4-dioxo-1H-pyrimidin-6-yl]amino]phenoxy]pyridine-2-carboxylic acid
SMILESCCn1c(=O)[nH]c(Nc2ccc(Oc3cccc(C(=O)O)n3)cc2)c(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C25H21ClN4O5/c1-2-30-23(31)19(14-15-6-8-16(26)9-7-15)22(29-25(30)34)27-17-10-12-18(13-11-17)35-21-5-3-4-20(28-21)24(32)33/h3-13,27H,2,14H2,1H3,(H,29,34)(H,32,33)
InChIKeyPMFRVLAQVMSOBT-UHFFFAOYSA-N
MW492.92 g/mol
LogP4.43
Rot. Bonds8

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

6-[4-[[5-[(4-chlorophenyl)methyl]-3-ethyl-2,4-dioxo-1H-pyrimidin-6-yl]amino]phenoxy]pyridine-2-carboxylic acid (PubChem CID 118683523) has the molecular formula C25H21ClN4O5 and a molecular weight of 492.92 g/mol. Its IUPAC name is 6-[4-[[5-[(4-chlorophenyl)methyl]-3-ethyl-2,4-dioxo-1H-pyrimidin-6-yl]amino]phenoxy]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[5-[(4-chlorophenyl)methyl]-3-ethyl-2,4-dioxo-1H-pyrimidin-6-yl]amino]phenoxy]pyridine-2-carboxylic acid
PubChem CID118683523
Molecular FormulaC25H21ClN4O5
Molecular Weight492.92 g/mol
Exact Mass492.12
IUPAC Name6-[4-[[5-[(4-chlorophenyl)methyl]-3-ethyl-2,4-dioxo-1H-pyrimidin-6-yl]amino]phenoxy]pyridine-2-carboxylic acid
SMILESCCn1c(=O)[nH]c(Nc2ccc(Oc3cccc(C(=O)O)n3)cc2)c(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C25H21ClN4O5/c1-2-30-23(31)19(14-15-6-8-16(26)9-7-15)22(29-25(30)34)27-17-10-12-18(13-11-17)35-21-5-3-4-20(28-21)24(32)33/h3-13,27H,2,14H2,1H3,(H,29,34)(H,32,33)
InChIKeyPMFRVLAQVMSOBT-UHFFFAOYSA-N
XLogP4.43
TPSA126.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.92
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[5-[(4-chlorophenyl)methyl]-3-ethyl-2,4-dioxo-1H-pyrimidin-6-yl]amino]phenoxy]pyridine-2-carboxylic acid?
The IUPAC name of 6-[4-[[5-[(4-chlorophenyl)methyl]-3-ethyl-2,4-dioxo-1H-pyrimidin-6-yl]amino]phenoxy]pyridine-2-carboxylic acid (CID 118683523) is 6-[4-[[5-[(4-chlorophenyl)methyl]-3-ethyl-2,4-dioxo-1H-pyrimidin-6-yl]amino]phenoxy]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[4-[[5-[(4-chlorophenyl)methyl]-3-ethyl-2,4-dioxo-1H-pyrimidin-6-yl]amino]phenoxy]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[4-[[5-[(4-chlorophenyl)methyl]-3-ethyl-2,4-dioxo-1H-pyrimidin-6-yl]amino]phenoxy]pyridine-2-carboxylic acid is CCn1c(=O)[nH]c(Nc2ccc(Oc3cccc(C(=O)O)n3)cc2)c(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 6-[4-[[5-[(4-chlorophenyl)methyl]-3-ethyl-2,4-dioxo-1H-pyrimidin-6-yl]amino]phenoxy]pyridine-2-carboxylic acid?
The InChIKey is PMFRVLAQVMSOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O5/c1-2-30-23(31)19(14-15-6-8-16(26)9-7-15)22(29-25(30)34)27-17-10-12-18(13-11-17)35-21-5-3-4-20(28-21)24(32)33/h3-13,27H,2,14H2,1H3,(H,29,34)(H,32,33).
What are the key properties of 6-[4-[[5-[(4-chlorophenyl)methyl]-3-ethyl-2,4-dioxo-1H-pyrimidin-6-yl]amino]phenoxy]pyridine-2-carboxylic acid?
6-[4-[[5-[(4-chlorophenyl)methyl]-3-ethyl-2,4-dioxo-1H-pyrimidin-6-yl]amino]phenoxy]pyridine-2-carboxylic acid has a molecular weight of 492.92 g/mol, XLogP of 4.43, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[5-[(4-chlorophenyl)methyl]-3-ethyl-2,4-dioxo-1H-pyrimidin-6-yl]amino]phenoxy]pyridine-2-carboxylic acid is sourced from PubChem (CID 118683523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).