[3-[2-[(1-acetylpiperidin-4-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate

C21H25FN6O4 — CID 66546013

IUPAC[3-[2-[(1-acetylpiperidin-4-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
SMILESCC(=O)N1CCC(COc2ncc(-c3cccc(COC(=O)N=C(N)N)c3F)cn2)CC1
InChIInChI=1S/C21H25FN6O4/c1-13(29)28-7-5-14(6-8-28)11-31-20-25-9-16(10-26-20)17-4-2-3-15(18(17)22)12-32-21(30)27-19(23)24/h2-4,9-10,14H,5-8,11-12H2,1H3,(H4,23,24,27,30)
InChIKeyCIQXENGVUDJJJL-UHFFFAOYSA-N
MW444.47 g/mol
LogP1.83
Rot. Bonds6

About [3-[2-[(1-acetylpiperidin-4-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate

[3-[2-[(1-acetylpiperidin-4-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 66546013) has the molecular formula C21H25FN6O4 and a molecular weight of 444.47 g/mol. Its IUPAC name is [3-[2-[(1-acetylpiperidin-4-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[3-[2-[(1-acetylpiperidin-4-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
PubChem CID66546013
Molecular FormulaC21H25FN6O4
Molecular Weight444.47 g/mol
Exact Mass444.19
IUPAC Name[3-[2-[(1-acetylpiperidin-4-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
SMILESCC(=O)N1CCC(COc2ncc(-c3cccc(COC(=O)N=C(N)N)c3F)cn2)CC1
InChIInChI=1S/C21H25FN6O4/c1-13(29)28-7-5-14(6-8-28)11-31-20-25-9-16(10-26-20)17-4-2-3-15(18(17)22)12-32-21(30)27-19(23)24/h2-4,9-10,14H,5-8,11-12H2,1H3,(H4,23,24,27,30)
InChIKeyCIQXENGVUDJJJL-UHFFFAOYSA-N
XLogP1.83
TPSA146.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[(1-acetylpiperidin-4-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [3-[2-[(1-acetylpiperidin-4-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate (CID 66546013) is [3-[2-[(1-acetylpiperidin-4-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [3-[2-[(1-acetylpiperidin-4-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [3-[2-[(1-acetylpiperidin-4-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate is CC(=O)N1CCC(COc2ncc(-c3cccc(COC(=O)N=C(N)N)c3F)cn2)CC1.
What is the InChIKey of [3-[2-[(1-acetylpiperidin-4-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is CIQXENGVUDJJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O4/c1-13(29)28-7-5-14(6-8-28)11-31-20-25-9-16(10-26-20)17-4-2-3-15(18(17)22)12-32-21(30)27-19(23)24/h2-4,9-10,14H,5-8,11-12H2,1H3,(H4,23,24,27,30).
What are the key properties of [3-[2-[(1-acetylpiperidin-4-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate?
[3-[2-[(1-acetylpiperidin-4-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 444.47 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(1-acetylpiperidin-4-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 66546013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).