1-(2,4-difluorophenyl)-6-[4-[5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentyl]piperazin-1-yl]-4-oxopyridine-3-carboxylic acid

About 1-(2,4-difluorophenyl)-6-[4-[5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentyl]piperazin-1-yl]-4-oxopyridine-3-carboxylic acid

1-(2,4-difluorophenyl)-6-[4-[5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentyl]piperazin-1-yl]-4-oxopyridine-3-carboxylic acid (PubChem CID 23499087) has the molecular formula C34H38F2N6O5 and a molecular weight of 648.71 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-6-[4-[5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentyl]piperazin-1-yl]-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name	1-(2,4-difluorophenyl)-6-[4-[5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentyl]piperazin-1-yl]-4-oxopyridine-3-carboxylic acid
PubChem CID	23499087
Molecular Formula	C34H38F2N6O5
Molecular Weight	648.71 g/mol
Exact Mass	648.29
IUPAC Name	1-(2,4-difluorophenyl)-6-[4-[5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentyl]piperazin-1-yl]-4-oxopyridine-3-carboxylic acid
SMILES	CCc1cc(Nc2cc(=O)n(CCCCCN3CCN(c4cc(=O)c(C(=O)O)cn4-c4ccc(F)cc4F)CC3)c(=O)[nH]2)ccc1C
InChI	InChI=1S/C34H38F2N6O5/c1-3-23-17-25(9-7-22(23)2)37-30-20-32(44)41(34(47)38-30)12-6-4-5-11-39-13-15-40(16-14-39)31-19-29(43)26(33(45)46)21-42(31)28-10-8-24(35)18-27(28)36/h7-10,17-21,37H,3-6,11-16H2,1-2H3,(H,38,47)(H,45,46)
InChIKey	NRSODYKCKMVMJO-UHFFFAOYSA-N
XLogP	4.27
TPSA	132.67 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	12
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.71
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-6-[4-[5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentyl]piperazin-1-yl]-4-oxopyridine-3-carboxylic acid?

The IUPAC name of 1-(2,4-difluorophenyl)-6-[4-[5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentyl]piperazin-1-yl]-4-oxopyridine-3-carboxylic acid (CID 23499087) is 1-(2,4-difluorophenyl)-6-[4-[5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentyl]piperazin-1-yl]-4-oxopyridine-3-carboxylic acid.

What is the SMILES notation for 1-(2,4-difluorophenyl)-6-[4-[5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentyl]piperazin-1-yl]-4-oxopyridine-3-carboxylic acid?

The canonical SMILES for 1-(2,4-difluorophenyl)-6-[4-[5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentyl]piperazin-1-yl]-4-oxopyridine-3-carboxylic acid is CCc1cc(Nc2cc(=O)n(CCCCCN3CCN(c4cc(=O)c(C(=O)O)cn4-c4ccc(F)cc4F)CC3)c(=O)[nH]2)ccc1C.

What is the InChIKey of 1-(2,4-difluorophenyl)-6-[4-[5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentyl]piperazin-1-yl]-4-oxopyridine-3-carboxylic acid?

The InChIKey is NRSODYKCKMVMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F2N6O5/c1-3-23-17-25(9-7-22(23)2)37-30-20-32(44)41(34(47)38-30)12-6-4-5-11-39-13-15-40(16-14-39)31-19-29(43)26(33(45)46)21-42(31)28-10-8-24(35)18-27(28)36/h7-10,17-21,37H,3-6,11-16H2,1-2H3,(H,38,47)(H,45,46).

What are the key properties of 1-(2,4-difluorophenyl)-6-[4-[5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentyl]piperazin-1-yl]-4-oxopyridine-3-carboxylic acid?

1-(2,4-difluorophenyl)-6-[4-[5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentyl]piperazin-1-yl]-4-oxopyridine-3-carboxylic acid has a molecular weight of 648.71 g/mol, XLogP of 4.27, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-difluorophenyl)-6-[4-[5-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]pentyl]piperazin-1-yl]-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 23499087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).