3-[2-[[1-(2-cyanophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid

About 3-[2-[[1-(2-cyanophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid

3-[2-[[1-(2-cyanophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 22615369) has the molecular formula C28H30F2N6O5 and a molecular weight of 568.58 g/mol. Its IUPAC name is 3-[2-[[1-(2-cyanophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name	3-[2-[[1-(2-cyanophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
PubChem CID	22615369
Molecular Formula	C28H30F2N6O5
Molecular Weight	568.58 g/mol
Exact Mass	568.22
IUPAC Name	3-[2-[[1-(2-cyanophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
SMILES	COCC1=C(C(=O)O)C(c2ccc(F)c(F)c2)N(C(=O)NCCNC2CCN(c3ccccc3C#N)CC2)C(=O)N1
InChI	InChI=1S/C28H30F2N6O5/c1-41-16-22-24(26(37)38)25(17-6-7-20(29)21(30)14-17)36(28(40)34-22)27(39)33-11-10-32-19-8-12-35(13-9-19)23-5-3-2-4-18(23)15-31/h2-7,14,19,25,32H,8-13,16H2,1H3,(H,33,39)(H,34,40)(H,37,38)
InChIKey	NOEWPHPDEUXGQN-UHFFFAOYSA-N
XLogP	2.86
TPSA	147.03 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.58
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-(2-cyanophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?

The IUPAC name of 3-[2-[[1-(2-cyanophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid (CID 22615369) is 3-[2-[[1-(2-cyanophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid.

What is the SMILES notation for 3-[2-[[1-(2-cyanophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?

The canonical SMILES for 3-[2-[[1-(2-cyanophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid is COCC1=C(C(=O)O)C(c2ccc(F)c(F)c2)N(C(=O)NCCNC2CCN(c3ccccc3C#N)CC2)C(=O)N1.

What is the InChIKey of 3-[2-[[1-(2-cyanophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?

The InChIKey is NOEWPHPDEUXGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O5/c1-41-16-22-24(26(37)38)25(17-6-7-20(29)21(30)14-17)36(28(40)34-22)27(39)33-11-10-32-19-8-12-35(13-9-19)23-5-3-2-4-18(23)15-31/h2-7,14,19,25,32H,8-13,16H2,1H3,(H,33,39)(H,34,40)(H,37,38).

What are the key properties of 3-[2-[[1-(2-cyanophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid?

3-[2-[[1-(2-cyanophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 568.58 g/mol, XLogP of 2.86, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[1-(2-cyanophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 22615369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).