[2-fluoro-3-[2-(4-prop-2-enoxyiminopiperidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate

C21H24FN7O3 — CID 126561499

IUPAC[2-fluoro-3-[2-(4-prop-2-enoxyiminopiperidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
SMILESC=CCON=C1CCN(c2ncc(-c3cccc(COC(=O)N=C(N)N)c3F)cn2)CC1
InChIInChI=1S/C21H24FN7O3/c1-2-10-32-28-16-6-8-29(9-7-16)20-25-11-15(12-26-20)17-5-3-4-14(18(17)22)13-31-21(30)27-19(23)24/h2-5,11-12H,1,6-10,13H2,(H4,23,24,27,30)
InChIKeyDVCGHOOWRVWGAG-UHFFFAOYSA-N
MW441.47 g/mol
LogP2.35
Rot. Bonds7

About [2-fluoro-3-[2-(4-prop-2-enoxyiminopiperidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate

[2-fluoro-3-[2-(4-prop-2-enoxyiminopiperidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 126561499) has the molecular formula C21H24FN7O3 and a molecular weight of 441.47 g/mol. Its IUPAC name is [2-fluoro-3-[2-(4-prop-2-enoxyiminopiperidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[2-fluoro-3-[2-(4-prop-2-enoxyiminopiperidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
PubChem CID126561499
Molecular FormulaC21H24FN7O3
Molecular Weight441.47 g/mol
Exact Mass441.19
IUPAC Name[2-fluoro-3-[2-(4-prop-2-enoxyiminopiperidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
SMILESC=CCON=C1CCN(c2ncc(-c3cccc(COC(=O)N=C(N)N)c3F)cn2)CC1
InChIInChI=1S/C21H24FN7O3/c1-2-10-32-28-16-6-8-29(9-7-16)20-25-11-15(12-26-20)17-5-3-4-14(18(17)22)13-31-21(30)27-19(23)24/h2-5,11-12H,1,6-10,13H2,(H4,23,24,27,30)
InChIKeyDVCGHOOWRVWGAG-UHFFFAOYSA-N
XLogP2.35
TPSA141.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[2-(4-prop-2-enoxyiminopiperidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [2-fluoro-3-[2-(4-prop-2-enoxyiminopiperidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate (CID 126561499) is [2-fluoro-3-[2-(4-prop-2-enoxyiminopiperidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [2-fluoro-3-[2-(4-prop-2-enoxyiminopiperidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [2-fluoro-3-[2-(4-prop-2-enoxyiminopiperidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate is C=CCON=C1CCN(c2ncc(-c3cccc(COC(=O)N=C(N)N)c3F)cn2)CC1.
What is the InChIKey of [2-fluoro-3-[2-(4-prop-2-enoxyiminopiperidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is DVCGHOOWRVWGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN7O3/c1-2-10-32-28-16-6-8-29(9-7-16)20-25-11-15(12-26-20)17-5-3-4-14(18(17)22)13-31-21(30)27-19(23)24/h2-5,11-12H,1,6-10,13H2,(H4,23,24,27,30).
What are the key properties of [2-fluoro-3-[2-(4-prop-2-enoxyiminopiperidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
[2-fluoro-3-[2-(4-prop-2-enoxyiminopiperidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 441.47 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[2-(4-prop-2-enoxyiminopiperidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 126561499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).