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

C24H30FN5O3 — CID 58450446

IUPACethyl 2-[4-[(E)-1-(dimethylamino)-4-(4-fluorophenyl)-2-methyl-1-oxobut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(C)(/C=C/c3ccc(F)cc3)C(=O)N(C)C)CC2)nc1
InChIInChI=1S/C24H30FN5O3/c1-5-33-21(31)19-16-26-23(27-17-19)29-12-14-30(15-13-29)24(2,22(32)28(3)4)11-10-18-6-8-20(25)9-7-18/h6-11,16-17H,5,12-15H2,1-4H3/b11-10+
InChIKeyPNGYZXJYIKZTKQ-ZHACJKMWSA-N
MW455.53 g/mol
LogP2.47
Rot. Bonds7

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

ethyl 2-[4-[(E)-1-(dimethylamino)-4-(4-fluorophenyl)-2-methyl-1-oxobut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate (PubChem CID 58450446) has the molecular formula C24H30FN5O3 and a molecular weight of 455.53 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-1-(dimethylamino)-4-(4-fluorophenyl)-2-methyl-1-oxobut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[(E)-1-(dimethylamino)-4-(4-fluorophenyl)-2-methyl-1-oxobut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate
PubChem CID58450446
Molecular FormulaC24H30FN5O3
Molecular Weight455.53 g/mol
Exact Mass455.23
IUPAC Nameethyl 2-[4-[(E)-1-(dimethylamino)-4-(4-fluorophenyl)-2-methyl-1-oxobut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(C)(/C=C/c3ccc(F)cc3)C(=O)N(C)C)CC2)nc1
InChIInChI=1S/C24H30FN5O3/c1-5-33-21(31)19-16-26-23(27-17-19)29-12-14-30(15-13-29)24(2,22(32)28(3)4)11-10-18-6-8-20(25)9-7-18/h6-11,16-17H,5,12-15H2,1-4H3/b11-10+
InChIKeyPNGYZXJYIKZTKQ-ZHACJKMWSA-N
XLogP2.47
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(E)-1-(dimethylamino)-4-(4-fluorophenyl)-2-methyl-1-oxobut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[4-[(E)-1-(dimethylamino)-4-(4-fluorophenyl)-2-methyl-1-oxobut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate (CID 58450446) is ethyl 2-[4-[(E)-1-(dimethylamino)-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-[(E)-1-(dimethylamino)-4-(4-fluorophenyl)-2-methyl-1-oxobut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[4-[(E)-1-(dimethylamino)-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=C/c3ccc(F)cc3)C(=O)N(C)C)CC2)nc1.
What is the InChIKey of ethyl 2-[4-[(E)-1-(dimethylamino)-4-(4-fluorophenyl)-2-methyl-1-oxobut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate?
The InChIKey is PNGYZXJYIKZTKQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H30FN5O3/c1-5-33-21(31)19-16-26-23(27-17-19)29-12-14-30(15-13-29)24(2,22(32)28(3)4)11-10-18-6-8-20(25)9-7-18/h6-11,16-17H,5,12-15H2,1-4H3/b11-10+.
What are the key properties of ethyl 2-[4-[(E)-1-(dimethylamino)-4-(4-fluorophenyl)-2-methyl-1-oxobut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate?
ethyl 2-[4-[(E)-1-(dimethylamino)-4-(4-fluorophenyl)-2-methyl-1-oxobut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate has a molecular weight of 455.53 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(E)-1-(dimethylamino)-4-(4-fluorophenyl)-2-methyl-1-oxobut-3-en-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 58450446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).