[2-fluoro-3-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate

C19H23FN6O3 — CID 134819749

IUPAC[2-fluoro-3-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCc1cccc(N2CCN(c3cnc(OC)nc3)CC2)c1F
InChIInChI=1S/C19H23FN6O3/c1-28-19-23-10-14(11-24-19)25-5-7-26(8-6-25)15-4-2-3-13(18(15)20)12-29-17(27)9-16(21)22/h2-4,10-11H,5-9,12H2,1H3,(H3,21,22)
InChIKeyDMPREDBFPKKLEC-UHFFFAOYSA-N
MW402.43 g/mol
LogP1.32
Rot. Bonds7

About [2-fluoro-3-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate

[2-fluoro-3-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate (PubChem CID 134819749) has the molecular formula C19H23FN6O3 and a molecular weight of 402.43 g/mol. Its IUPAC name is [2-fluoro-3-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate.

Molecular Properties

Compound Name[2-fluoro-3-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
PubChem CID134819749
Molecular FormulaC19H23FN6O3
Molecular Weight402.43 g/mol
Exact Mass402.18
IUPAC Name[2-fluoro-3-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCc1cccc(N2CCN(c3cnc(OC)nc3)CC2)c1F
InChIInChI=1S/C19H23FN6O3/c1-28-19-23-10-14(11-24-19)25-5-7-26(8-6-25)15-4-2-3-13(18(15)20)12-29-17(27)9-16(21)22/h2-4,10-11H,5-9,12H2,1H3,(H3,21,22)
InChIKeyDMPREDBFPKKLEC-UHFFFAOYSA-N
XLogP1.32
TPSA117.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(16E)-14-methyl-19-oxa-5,7,14,23,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene
CID 16739951
(16E)-14,19-dioxa-5,7,23,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene
CID 16750331
[2-Fluoro-3-(4-pyridin-3-ylpiperazin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate
CID 134819754
[2-Fluoro-3-[4-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 134819757
[2-Fluoro-3-[4-[6-(methoxymethyl)-3-pyridinyl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 134819763
Methyl 3-[[1-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperidin-4-yl]carbamoylamino]benzoate
CID 44525964
Methyl 3-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethylcarbamoylamino]benzoate
CID 44525970
Methyl 3-[[4-amino-1-(2-aminopyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189170
[3-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate;trihydrochloride
CID 146029985
2-(4-Fluoro-phenyl)-5-[4-(5-fluoro-pyrimidin-2-yl)-piperazin-1-yl]-pentanoic acid methyl ester
CID 15729914
[2-Fluoro-3-(4-pyridin-4-ylpiperidin-1-yl)phenyl]methyl 3-amino-3-iminopropanoate
CID 134819741
[2-Fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl 3-amino-3-iminopropanoate
CID 134819744

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate?
The IUPAC name of [2-fluoro-3-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate (CID 134819749) is [2-fluoro-3-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate.
What is the SMILES notation for [2-fluoro-3-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate?
The canonical SMILES for [2-fluoro-3-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate is [H]/N=C(\N)CC(=O)OCc1cccc(N2CCN(c3cnc(OC)nc3)CC2)c1F.
What is the InChIKey of [2-fluoro-3-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate?
The InChIKey is DMPREDBFPKKLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN6O3/c1-28-19-23-10-14(11-24-19)25-5-7-26(8-6-25)15-4-2-3-13(18(15)20)12-29-17(27)9-16(21)22/h2-4,10-11H,5-9,12H2,1H3,(H3,21,22).
What are the key properties of [2-fluoro-3-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate?
[2-fluoro-3-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate has a molecular weight of 402.43 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate is sourced from PubChem (CID 134819749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).