ethyl 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-(2-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C26H31FN4O4 — CID 42821410

IUPACethyl 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-(2-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(c3ccccc3F)CC2)N(C)C(=O)NC1c1ccccc1OC
InChIInChI=1S/C26H31FN4O4/c1-4-35-25(32)23-21(17-30-13-15-31(16-14-30)20-11-7-6-10-19(20)27)29(2)26(33)28-24(23)18-9-5-8-12-22(18)34-3/h5-12,24H,4,13-17H2,1-3H3,(H,28,33)
InChIKeyYYJBGQRSZKVSRI-UHFFFAOYSA-N
MW482.56 g/mol
LogP3.17
Rot. Bonds7

About ethyl 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-(2-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-(2-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42821410) has the molecular formula C26H31FN4O4 and a molecular weight of 482.56 g/mol. Its IUPAC name is ethyl 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-(2-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-(2-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42821410
Molecular FormulaC26H31FN4O4
Molecular Weight482.56 g/mol
Exact Mass482.23
IUPAC Nameethyl 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-(2-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(c3ccccc3F)CC2)N(C)C(=O)NC1c1ccccc1OC
InChIInChI=1S/C26H31FN4O4/c1-4-35-25(32)23-21(17-30-13-15-31(16-14-30)20-11-7-6-10-19(20)27)29(2)26(33)28-24(23)18-9-5-8-12-22(18)34-3/h5-12,24H,4,13-17H2,1-3H3,(H,28,33)
InChIKeyYYJBGQRSZKVSRI-UHFFFAOYSA-N
XLogP3.17
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 6-(4-fluorophenyl)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821572
ethyl (6S)-4-[[(3S)-4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(2-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 129422674
ethyl (6R)-6-(2,3-dimethoxyphenyl)-3-methyl-4-(morpholin-4-ylmethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93138867
ethyl 4-[(4-acetylpiperazin-1-yl)methyl]-6-(2,5-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821457
ethyl 6-(2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2864928
ethyl 6-(2-chlorophenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821543
ethyl (4S)-4-(2-methoxyphenyl)-2-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184427
ethyl (6S)-4-[[(3S)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]methyl]-6-(2-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 129424259
ethyl (6R)-6-(2,5-dimethoxyphenyl)-4-[[(3R)-4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98174543
ethyl (4S)-6-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184459
ethyl 6-(4-fluorophenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821575
ethyl 4-(3,4-dimethoxyphenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920801

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-(2-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-(2-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 42821410) is ethyl 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-(2-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-(2-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-(2-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(c3ccccc3F)CC2)N(C)C(=O)NC1c1ccccc1OC.
What is the InChIKey of ethyl 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-(2-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is YYJBGQRSZKVSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O4/c1-4-35-25(32)23-21(17-30-13-15-31(16-14-30)20-11-7-6-10-19(20)27)29(2)26(33)28-24(23)18-9-5-8-12-22(18)34-3/h5-12,24H,4,13-17H2,1-3H3,(H,28,33).
What are the key properties of ethyl 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-(2-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-(2-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 482.56 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-(2-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42821410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).