[2-fluoro-3-[2-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]ethyl]phenyl]methyl N-(diaminomethylidene)carbamate

C21H27FN6O3 — CID 118132380

IUPAC[2-fluoro-3-[2-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]ethyl]phenyl]methyl N-(diaminomethylidene)carbamate
SMILESCC1(O)CCN(c2ncc(CCc3cccc(COC(=O)N=C(N)N)c3F)cn2)CC1
InChIInChI=1S/C21H27FN6O3/c1-21(30)7-9-28(10-8-21)19-25-11-14(12-26-19)5-6-15-3-2-4-16(17(15)22)13-31-20(29)27-18(23)24/h2-4,11-12,30H,5-10,13H2,1H3,(H4,23,24,27,29)
InChIKeyXWXPWFSVJQKTSB-UHFFFAOYSA-N
MW430.48 g/mol
LogP1.66
Rot. Bonds6

About [2-fluoro-3-[2-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]ethyl]phenyl]methyl N-(diaminomethylidene)carbamate

[2-fluoro-3-[2-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]ethyl]phenyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 118132380) has the molecular formula C21H27FN6O3 and a molecular weight of 430.48 g/mol. Its IUPAC name is [2-fluoro-3-[2-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]ethyl]phenyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[2-fluoro-3-[2-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]ethyl]phenyl]methyl N-(diaminomethylidene)carbamate
PubChem CID118132380
Molecular FormulaC21H27FN6O3
Molecular Weight430.48 g/mol
Exact Mass430.21
IUPAC Name[2-fluoro-3-[2-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]ethyl]phenyl]methyl N-(diaminomethylidene)carbamate
SMILESCC1(O)CCN(c2ncc(CCc3cccc(COC(=O)N=C(N)N)c3F)cn2)CC1
InChIInChI=1S/C21H27FN6O3/c1-21(30)7-9-28(10-8-21)19-25-11-14(12-26-19)5-6-15-3-2-4-16(17(15)22)13-31-20(29)27-18(23)24/h2-4,11-12,30H,5-10,13H2,1H3,(H4,23,24,27,29)
InChIKeyXWXPWFSVJQKTSB-UHFFFAOYSA-N
XLogP1.66
TPSA139.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-fluoro-3-[2-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]ethyl]phenyl]methyl N-(diaminomethylidene)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-fluoro-2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
CID 146028327
[2-fluoro-3-[2-[4-[2-(methylsulfanylamino)ethoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 126561582
[2-fluoro-3-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
CID 159063409
[2-fluoro-3-[2-(4-phenoxyiminopiperidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 126562095
[2-[4-(2,6-dimethylphenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
CID 146028290
[2-fluoro-3-[2-[4-(4-hydroxybutoxyimino)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 126562062
(Z)-but-2-enedioic acid;[2-fluoro-3-[2-(3-methoxyiminoazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 134584850
[2-fluoro-3-[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 118132597
[3-[6-(3,3-dimethoxyazetidin-1-yl)-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
CID 135200663
[3-[3-[(1-acetylpiperidin-4-yl)amino]-3-oxopropyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
CID 118132465
[3-[2-[4-(3-cyanopropoxyimino)piperidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
CID 126561783
[2-fluoro-3-[2-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 126562097

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[2-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]ethyl]phenyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [2-fluoro-3-[2-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]ethyl]phenyl]methyl N-(diaminomethylidene)carbamate (CID 118132380) is [2-fluoro-3-[2-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]ethyl]phenyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [2-fluoro-3-[2-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]ethyl]phenyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [2-fluoro-3-[2-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]ethyl]phenyl]methyl N-(diaminomethylidene)carbamate is CC1(O)CCN(c2ncc(CCc3cccc(COC(=O)N=C(N)N)c3F)cn2)CC1.
What is the InChIKey of [2-fluoro-3-[2-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]ethyl]phenyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is XWXPWFSVJQKTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O3/c1-21(30)7-9-28(10-8-21)19-25-11-14(12-26-19)5-6-15-3-2-4-16(17(15)22)13-31-20(29)27-18(23)24/h2-4,11-12,30H,5-10,13H2,1H3,(H4,23,24,27,29).
What are the key properties of [2-fluoro-3-[2-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]ethyl]phenyl]methyl N-(diaminomethylidene)carbamate?
[2-fluoro-3-[2-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]ethyl]phenyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 430.48 g/mol, XLogP of 1.66, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[2-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]ethyl]phenyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 118132380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).