ethyl 4-ethyl-6-[[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H30FN5O4 — CID 42918097

IUPACethyl 4-ethyl-6-[[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(CC(=O)Nc3cccc(F)c3)CC2)NC(=O)NC1CC
InChIInChI=1S/C22H30FN5O4/c1-3-17-20(21(30)32-4-2)18(26-22(31)25-17)13-27-8-10-28(11-9-27)14-19(29)24-16-7-5-6-15(23)12-16/h5-7,12,17H,3-4,8-11,13-14H2,1-2H3,(H,24,29)(H2,25,26,31)
InChIKeyGKYINJJTHZQVNB-UHFFFAOYSA-N
MW447.51 g/mol
LogP1.29
Rot. Bonds8

About ethyl 4-ethyl-6-[[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-ethyl-6-[[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 42918097) has the molecular formula C22H30FN5O4 and a molecular weight of 447.51 g/mol. Its IUPAC name is ethyl 4-ethyl-6-[[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-6-[[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID42918097
Molecular FormulaC22H30FN5O4
Molecular Weight447.51 g/mol
Exact Mass447.23
IUPAC Nameethyl 4-ethyl-6-[[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(CC(=O)Nc3cccc(F)c3)CC2)NC(=O)NC1CC
InChIInChI=1S/C22H30FN5O4/c1-3-17-20(21(30)32-4-2)18(26-22(31)25-17)13-27-8-10-28(11-9-27)14-19(29)24-16-7-5-6-15(23)12-16/h5-7,12,17H,3-4,8-11,13-14H2,1-2H3,(H,24,29)(H2,25,26,31)
InChIKeyGKYINJJTHZQVNB-UHFFFAOYSA-N
XLogP1.29
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 4-ethyl-6-[[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4S)-4-ethyl-2-oxo-6-[[4-(phenylcarbamoyl)piperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9134546
ethyl 4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 2654273
ethyl (4S)-6-(azepan-1-ylmethyl)-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184343
ethyl (4R)-4-ethyl-6-(morpholin-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 31489643
ethyl (4R)-4-ethyl-6-[(3-fluorobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8612469
ethyl 6-[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24507515
ethyl 6-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18082810
ethyl (4R)-4-ethyl-6-[[(3-fluorophenyl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8908961
ethyl (4R)-6-[(4-cyclohexylpiperazin-1-yl)methyl]-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184350
ethyl (4S)-4-ethyl-6-[[2-(3-fluorophenyl)acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8590414
2-[4-(ethylaminomethyl)piperidin-1-yl]-N-(3-fluorophenyl)acetamide;hydrochloride
CID 119928163
ethyl (4S)-6-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 129419939

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-6-[[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-ethyl-6-[[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 42918097) is ethyl 4-ethyl-6-[[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-6-[[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-ethyl-6-[[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(CC(=O)Nc3cccc(F)c3)CC2)NC(=O)NC1CC.
What is the InChIKey of ethyl 4-ethyl-6-[[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is GKYINJJTHZQVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O4/c1-3-17-20(21(30)32-4-2)18(26-22(31)25-17)13-27-8-10-28(11-9-27)14-19(29)24-16-7-5-6-15(23)12-16/h5-7,12,17H,3-4,8-11,13-14H2,1-2H3,(H,24,29)(H2,25,26,31).
What are the key properties of ethyl 4-ethyl-6-[[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-ethyl-6-[[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 447.51 g/mol, XLogP of 1.29, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-6-[[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 42918097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).