ethyl 4-[6-[5-(4-fluorophenyl)-3-pyridinyl]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate

C23H24FN5O2 — CID 5058300

IUPACethyl 4-[6-[5-(4-fluorophenyl)-3-pyridinyl]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(-c3cncc(-c4ccc(F)cc4)c3)nc(C)n2)CC1
InChIInChI=1S/C23H24FN5O2/c1-3-31-23(30)29-10-8-28(9-11-29)22-13-21(26-16(2)27-22)19-12-18(14-25-15-19)17-4-6-20(24)7-5-17/h4-7,12-15H,3,8-11H2,1-2H3
InChIKeyHAHQFXRNRMJTDV-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.93
Rot. Bonds4

About ethyl 4-[6-[5-(4-fluorophenyl)-3-pyridinyl]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate

ethyl 4-[6-[5-(4-fluorophenyl)-3-pyridinyl]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 5058300) has the molecular formula C23H24FN5O2 and a molecular weight of 421.48 g/mol. Its IUPAC name is ethyl 4-[6-[5-(4-fluorophenyl)-3-pyridinyl]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-[5-(4-fluorophenyl)-3-pyridinyl]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID5058300
Molecular FormulaC23H24FN5O2
Molecular Weight421.48 g/mol
Exact Mass421.19
IUPAC Nameethyl 4-[6-[5-(4-fluorophenyl)-3-pyridinyl]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(-c3cncc(-c4ccc(F)cc4)c3)nc(C)n2)CC1
InChIInChI=1S/C23H24FN5O2/c1-3-31-23(30)29-10-8-28(9-11-29)22-13-21(26-16(2)27-22)19-12-18(14-25-15-19)17-4-6-20(24)7-5-17/h4-7,12-15H,3,8-11H2,1-2H3
InChIKeyHAHQFXRNRMJTDV-UHFFFAOYSA-N
XLogP3.93
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-(4-fluorophenyl)-3-pyridinyl]-2-methyl-6-(4-methylpiperazin-1-yl)pyrimidine
CID 4625280
ethyl 4-[2-phenyl-6-(5-phenyl-3-pyridinyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 3330168
4-[6-[5-(4-fluorophenyl)-3-pyridinyl]-2-methylpyrimidin-4-yl]morpholine
CID 5087194
4-[5-(4-methoxyphenyl)-3-pyridinyl]-2-methyl-6-(4-methylpiperazin-1-yl)pyrimidine
CID 3653747
ethyl 4-[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112870858
ethyl 4-[6-(2,6-difluoroanilino)-2-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112875319
ethyl 4-(4-fluorophenyl)piperazine-1-carboxylate
CID 4179359
ethyl 4-[2-methyl-6-(piperidine-1-carbonyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 109363656
[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
CID 122351720
(4-ethoxyphenyl)-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108759809
ethyl 4-[2-methyl-6-(pentylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112875252
ethyl [4-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl] carbonate
CID 108759769

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[5-(4-fluorophenyl)-3-pyridinyl]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-[5-(4-fluorophenyl)-3-pyridinyl]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate (CID 5058300) is ethyl 4-[6-[5-(4-fluorophenyl)-3-pyridinyl]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-[5-(4-fluorophenyl)-3-pyridinyl]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-[5-(4-fluorophenyl)-3-pyridinyl]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cc(-c3cncc(-c4ccc(F)cc4)c3)nc(C)n2)CC1.
What is the InChIKey of ethyl 4-[6-[5-(4-fluorophenyl)-3-pyridinyl]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is HAHQFXRNRMJTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O2/c1-3-31-23(30)29-10-8-28(9-11-29)22-13-21(26-16(2)27-22)19-12-18(14-25-15-19)17-4-6-20(24)7-5-17/h4-7,12-15H,3,8-11H2,1-2H3.
What are the key properties of ethyl 4-[6-[5-(4-fluorophenyl)-3-pyridinyl]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[6-[5-(4-fluorophenyl)-3-pyridinyl]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 421.48 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[5-(4-fluorophenyl)-3-pyridinyl]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 5058300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).