methyl 4-[[4-fluoro-3-(pyrimidin-5-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylate

C18H21FN6O3 — CID 11639650

IUPACmethyl 4-[[4-fluoro-3-(pyrimidin-5-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2ccc(F)c(NC(=O)Nc3cncnc3)c2)CC1
InChIInChI=1S/C18H21FN6O3/c1-28-18(27)25-6-4-24(5-7-25)11-13-2-3-15(19)16(8-13)23-17(26)22-14-9-20-12-21-10-14/h2-3,8-10,12H,4-7,11H2,1H3,(H2,22,23,26)
InChIKeyOUSAAGQFGXMLKY-UHFFFAOYSA-N
MW388.40 g/mol
LogP2.14
Rot. Bonds4

About methyl 4-[[4-fluoro-3-(pyrimidin-5-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylate

methyl 4-[[4-fluoro-3-(pyrimidin-5-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 11639650) has the molecular formula C18H21FN6O3 and a molecular weight of 388.40 g/mol. Its IUPAC name is methyl 4-[[4-fluoro-3-(pyrimidin-5-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-fluoro-3-(pyrimidin-5-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylate
PubChem CID11639650
Molecular FormulaC18H21FN6O3
Molecular Weight388.40 g/mol
Exact Mass388.17
IUPAC Namemethyl 4-[[4-fluoro-3-(pyrimidin-5-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2ccc(F)c(NC(=O)Nc3cncnc3)c2)CC1
InChIInChI=1S/C18H21FN6O3/c1-28-18(27)25-6-4-24(5-7-25)11-13-2-3-15(19)16(8-13)23-17(26)22-14-9-20-12-21-10-14/h2-3,8-10,12H,4-7,11H2,1H3,(H2,22,23,26)
InChIKeyOUSAAGQFGXMLKY-UHFFFAOYSA-N
XLogP2.14
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[4-fluoro-3-(pyrimidin-5-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

methyl 4-[[4-fluoro-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 11589447
methyl 4-[[4-fluoro-3-[(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 70328929
propan-2-yl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-4-fluorophenyl]methyl]piperazine-1-carboxylate
CID 66676670
methyl 4-[[4-chloro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 66546214
methyl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-5-fluorophenyl]methyl]piperazine-1-carboxylate
CID 66676183
(2S)-4-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylic acid
CID 68548928
methyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate
CID 110399100
N-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-3-yl]-2-methoxyacetamide
CID 56839286
1-[2-fluoro-5-[[(3S)-3-(methoxymethyl)-4-propylpiperazin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 91133892
N-[1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-4-yl]-N-methylpropanamide
CID 56840161
methyl 4-[2-[2-fluoro-3-(pyridin-3-ylcarbamoylamino)phenyl]ethyl]piperazine-1-carboxylate
CID 66676994
methyl 4-[[3-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]methyl]piperazine-1-carboxylate
CID 160973082

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-fluoro-3-(pyrimidin-5-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[[4-fluoro-3-(pyrimidin-5-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylate (CID 11639650) is methyl 4-[[4-fluoro-3-(pyrimidin-5-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[[4-fluoro-3-(pyrimidin-5-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[[4-fluoro-3-(pyrimidin-5-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylate is COC(=O)N1CCN(Cc2ccc(F)c(NC(=O)Nc3cncnc3)c2)CC1.
What is the InChIKey of methyl 4-[[4-fluoro-3-(pyrimidin-5-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is OUSAAGQFGXMLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6O3/c1-28-18(27)25-6-4-24(5-7-25)11-13-2-3-15(19)16(8-13)23-17(26)22-14-9-20-12-21-10-14/h2-3,8-10,12H,4-7,11H2,1H3,(H2,22,23,26).
What are the key properties of methyl 4-[[4-fluoro-3-(pyrimidin-5-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylate?
methyl 4-[[4-fluoro-3-(pyrimidin-5-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 388.40 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-fluoro-3-(pyrimidin-5-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 11639650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).