ethyl 4-[4-[(3-fluorophenyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate

C18H20FN5O3 — CID 109310266

IUPACethyl 4-[4-[(3-fluorophenyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nccc(C(=O)Nc3cccc(F)c3)n2)CC1
InChIInChI=1S/C18H20FN5O3/c1-2-27-18(26)24-10-8-23(9-11-24)17-20-7-6-15(22-17)16(25)21-14-5-3-4-13(19)12-14/h3-7,12H,2,8-11H2,1H3,(H,21,25)
InChIKeyFWEURQJPLHXLJF-UHFFFAOYSA-N
MW373.39 g/mol
LogP2.15
Rot. Bonds4

About ethyl 4-[4-[(3-fluorophenyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate

ethyl 4-[4-[(3-fluorophenyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 109310266) has the molecular formula C18H20FN5O3 and a molecular weight of 373.39 g/mol. Its IUPAC name is ethyl 4-[4-[(3-fluorophenyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(3-fluorophenyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID109310266
Molecular FormulaC18H20FN5O3
Molecular Weight373.39 g/mol
Exact Mass373.16
IUPAC Nameethyl 4-[4-[(3-fluorophenyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nccc(C(=O)Nc3cccc(F)c3)n2)CC1
InChIInChI=1S/C18H20FN5O3/c1-2-27-18(26)24-10-8-23(9-11-24)17-20-7-6-15(22-17)16(25)21-14-5-3-4-13(19)12-14/h3-7,12H,2,8-11H2,1H3,(H,21,25)
InChIKeyFWEURQJPLHXLJF-UHFFFAOYSA-N
XLogP2.15
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[6-[(3-fluorophenyl)carbamoyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 109352750
ethyl 4-[2-(phenylcarbamoyl)-4-pyridinyl]piperazine-1-carboxylate
CID 109215966
ethyl 4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 2654273
ethyl 4-[4-(2,6-difluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898067
ethyl 4-[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 109302237
ethyl 4-[4-(piperidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 109298454
3-[[2-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113193714
2-[4-(furan-2-carbonyl)piperazin-1-yl]-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 109310503
ethyl 4-[[2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]benzoate
CID 109302171
2-(4-acetylpiperazin-1-yl)-N-(2,6-difluorophenyl)pyrimidine-4-carboxamide
CID 109303109
ethyl 4-[4-(4-ethylpiperazine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 109302562
2-[4-(3-methylphenyl)piperazin-1-yl]-N-phenylpyrimidine-4-carboxamide
CID 109310347

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(3-fluorophenyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(3-fluorophenyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate (CID 109310266) is ethyl 4-[4-[(3-fluorophenyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(3-fluorophenyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(3-fluorophenyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nccc(C(=O)Nc3cccc(F)c3)n2)CC1.
What is the InChIKey of ethyl 4-[4-[(3-fluorophenyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is FWEURQJPLHXLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O3/c1-2-27-18(26)24-10-8-23(9-11-24)17-20-7-6-15(22-17)16(25)21-14-5-3-4-13(19)12-14/h3-7,12H,2,8-11H2,1H3,(H,21,25).
What are the key properties of ethyl 4-[4-[(3-fluorophenyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate?
ethyl 4-[4-[(3-fluorophenyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 373.39 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(3-fluorophenyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 109310266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).