methyl 4-[[4-fluoro-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate

C19H23FN6O3 — CID 11589447

IUPACmethyl 4-[[4-fluoro-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2ccc(F)c(NC(=O)Nc3cnc(C)nc3)c2)CC1
InChIInChI=1S/C19H23FN6O3/c1-13-21-10-15(11-22-13)23-18(27)24-17-9-14(3-4-16(17)20)12-25-5-7-26(8-6-25)19(28)29-2/h3-4,9-11H,5-8,12H2,1-2H3,(H2,23,24,27)
InChIKeyFQPMNLCAETXEET-UHFFFAOYSA-N
MW402.43 g/mol
LogP2.45
Rot. Bonds4

About methyl 4-[[4-fluoro-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate

methyl 4-[[4-fluoro-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 11589447) has the molecular formula C19H23FN6O3 and a molecular weight of 402.43 g/mol. Its IUPAC name is methyl 4-[[4-fluoro-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-fluoro-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
PubChem CID11589447
Molecular FormulaC19H23FN6O3
Molecular Weight402.43 g/mol
Exact Mass402.18
IUPAC Namemethyl 4-[[4-fluoro-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2ccc(F)c(NC(=O)Nc3cnc(C)nc3)c2)CC1
InChIInChI=1S/C19H23FN6O3/c1-13-21-10-15(11-22-13)23-18(27)24-17-9-14(3-4-16(17)20)12-25-5-7-26(8-6-25)19(28)29-2/h3-4,9-11H,5-8,12H2,1-2H3,(H2,23,24,27)
InChIKeyFQPMNLCAETXEET-UHFFFAOYSA-N
XLogP2.45
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[4-fluoro-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

methyl 4-[[4-fluoro-3-(pyrimidin-5-ylcarbamoylamino)phenyl]methyl]piperazine-1-carboxylate
CID 11639650
methyl 4-[[4-fluoro-3-[(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 70328929
methyl 4-[[4-chloro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 66546214
propan-2-yl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-4-fluorophenyl]methyl]piperazine-1-carboxylate
CID 66676670
(2S)-4-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-(methoxymethyl)piperazine-1-carboxylic acid
CID 68548928
N-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-3-yl]-2-methoxyacetamide
CID 56839286
methyl 4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-5-fluorophenyl]methyl]piperazine-1-carboxylate
CID 66676183
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-[[4-chloro-3-[[(6-methyl-3-pyridinyl)carbamoylamino]methyl]phenyl]methyl]piperazine-1-carboxylate
CID 68764992
methyl (3R)-3-[2-[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]ethylamino]pyrrolidine-1-carboxylate
CID 90992173
1-[2-fluoro-5-[[2-(hydroxymethyl)morpholin-4-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 66676675

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-fluoro-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[[4-fluoro-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate (CID 11589447) is methyl 4-[[4-fluoro-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[[4-fluoro-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[[4-fluoro-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate is COC(=O)N1CCN(Cc2ccc(F)c(NC(=O)Nc3cnc(C)nc3)c2)CC1.
What is the InChIKey of methyl 4-[[4-fluoro-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is FQPMNLCAETXEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN6O3/c1-13-21-10-15(11-22-13)23-18(27)24-17-9-14(3-4-16(17)20)12-25-5-7-26(8-6-25)19(28)29-2/h3-4,9-11H,5-8,12H2,1-2H3,(H2,23,24,27).
What are the key properties of methyl 4-[[4-fluoro-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate?
methyl 4-[[4-fluoro-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 402.43 g/mol, XLogP of 2.45, 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-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 11589447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).