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

C17H19FN6O3 — CID 66548688

IUPAC[2-fluoro-3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
SMILESCOC1CN(c2ncc(-c3cccc(COC(=O)N=C(N)N)c3F)cn2)C1
InChIInChI=1S/C17H19FN6O3/c1-26-12-7-24(8-12)16-21-5-11(6-22-16)13-4-2-3-10(14(13)18)9-27-17(25)23-15(19)20/h2-6,12H,7-9H2,1H3,(H4,19,20,23,25)
InChIKeyRCVVRWTWIMGYIE-UHFFFAOYSA-N
MW374.38 g/mol
LogP1.03
Rot. Bonds5

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

[2-fluoro-3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 66548688) has the molecular formula C17H19FN6O3 and a molecular weight of 374.38 g/mol. Its IUPAC name is [2-fluoro-3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[2-fluoro-3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
PubChem CID66548688
Molecular FormulaC17H19FN6O3
Molecular Weight374.38 g/mol
Exact Mass374.15
IUPAC Name[2-fluoro-3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
SMILESCOC1CN(c2ncc(-c3cccc(COC(=O)N=C(N)N)c3F)cn2)C1
InChIInChI=1S/C17H19FN6O3/c1-26-12-7-24(8-12)16-21-5-11(6-22-16)13-4-2-3-10(14(13)18)9-27-17(25)23-15(19)20/h2-6,12H,7-9H2,1H3,(H4,19,20,23,25)
InChIKeyRCVVRWTWIMGYIE-UHFFFAOYSA-N
XLogP1.03
TPSA128.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 51.03
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 [2-fluoro-3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [2-fluoro-3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate (CID 66548688) is [2-fluoro-3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [2-fluoro-3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [2-fluoro-3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate is COC1CN(c2ncc(-c3cccc(COC(=O)N=C(N)N)c3F)cn2)C1.
What is the InChIKey of [2-fluoro-3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is RCVVRWTWIMGYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN6O3/c1-26-12-7-24(8-12)16-21-5-11(6-22-16)13-4-2-3-10(14(13)18)9-27-17(25)23-15(19)20/h2-6,12H,7-9H2,1H3,(H4,19,20,23,25).
What are the key properties of [2-fluoro-3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
[2-fluoro-3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 374.38 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 66548688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).