ethyl 2-[4-[1-[ethyl(methyl)amino]-4-(4-fluorophenyl)-2-methyl-1-oxobut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate

C25H32FN5O3 — CID 76789363

IUPACethyl 2-[4-[1-[ethyl(methyl)amino]-4-(4-fluorophenyl)-2-methyl-1-oxobut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(C)(C=Cc3ccc(F)cc3)C(=O)N(C)CC)CC2)nc1
InChIInChI=1S/C25H32FN5O3/c1-5-29(4)23(33)25(3,12-11-19-7-9-21(26)10-8-19)31-15-13-30(14-16-31)24-27-17-20(18-28-24)22(32)34-6-2/h7-12,17-18H,5-6,13-16H2,1-4H3
InChIKeyRXPZMWNKQXISFG-UHFFFAOYSA-N
MW469.56 g/mol
LogP2.86
Rot. Bonds8

About ethyl 2-[4-[1-[ethyl(methyl)amino]-4-(4-fluorophenyl)-2-methyl-1-oxobut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate

ethyl 2-[4-[1-[ethyl(methyl)amino]-4-(4-fluorophenyl)-2-methyl-1-oxobut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate (PubChem CID 76789363) has the molecular formula C25H32FN5O3 and a molecular weight of 469.56 g/mol. Its IUPAC name is ethyl 2-[4-[1-[ethyl(methyl)amino]-4-(4-fluorophenyl)-2-methyl-1-oxobut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[1-[ethyl(methyl)amino]-4-(4-fluorophenyl)-2-methyl-1-oxobut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate
PubChem CID76789363
Molecular FormulaC25H32FN5O3
Molecular Weight469.56 g/mol
Exact Mass469.25
IUPAC Nameethyl 2-[4-[1-[ethyl(methyl)amino]-4-(4-fluorophenyl)-2-methyl-1-oxobut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(C)(C=Cc3ccc(F)cc3)C(=O)N(C)CC)CC2)nc1
InChIInChI=1S/C25H32FN5O3/c1-5-29(4)23(33)25(3,12-11-19-7-9-21(26)10-8-19)31-15-13-30(14-16-31)24-27-17-20(18-28-24)22(32)34-6-2/h7-12,17-18H,5-6,13-16H2,1-4H3
InChIKeyRXPZMWNKQXISFG-UHFFFAOYSA-N
XLogP2.86
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[1-[ethyl(methyl)amino]-4-(4-fluorophenyl)-2-methyl-1-oxobut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[4-[1-[ethyl(methyl)amino]-4-(4-fluorophenyl)-2-methyl-1-oxobut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate (CID 76789363) is ethyl 2-[4-[1-[ethyl(methyl)amino]-4-(4-fluorophenyl)-2-methyl-1-oxobut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-[1-[ethyl(methyl)amino]-4-(4-fluorophenyl)-2-methyl-1-oxobut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[4-[1-[ethyl(methyl)amino]-4-(4-fluorophenyl)-2-methyl-1-oxobut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2CCN(C(C)(C=Cc3ccc(F)cc3)C(=O)N(C)CC)CC2)nc1.
What is the InChIKey of ethyl 2-[4-[1-[ethyl(methyl)amino]-4-(4-fluorophenyl)-2-methyl-1-oxobut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate?
The InChIKey is RXPZMWNKQXISFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN5O3/c1-5-29(4)23(33)25(3,12-11-19-7-9-21(26)10-8-19)31-15-13-30(14-16-31)24-27-17-20(18-28-24)22(32)34-6-2/h7-12,17-18H,5-6,13-16H2,1-4H3.
What are the key properties of ethyl 2-[4-[1-[ethyl(methyl)amino]-4-(4-fluorophenyl)-2-methyl-1-oxobut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate?
ethyl 2-[4-[1-[ethyl(methyl)amino]-4-(4-fluorophenyl)-2-methyl-1-oxobut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate has a molecular weight of 469.56 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[1-[ethyl(methyl)amino]-4-(4-fluorophenyl)-2-methyl-1-oxobut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 76789363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).