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

C23H29FN6O3 — CID 118132477

IUPAC[2-fluoro-3-[2-[4-(oxan-4-yl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
SMILESNC(N)=NC(=O)OCc1cccc(-c2cnc(N3CCC(C4CCOCC4)CC3)nc2)c1F
InChIInChI=1S/C23H29FN6O3/c24-20-17(14-33-23(31)29-21(25)26)2-1-3-19(20)18-12-27-22(28-13-18)30-8-4-15(5-9-30)16-6-10-32-11-7-16/h1-3,12-13,15-16H,4-11,14H2,(H4,25,26,29,31)
InChIKeyLFRDSCLFBVSRIS-UHFFFAOYSA-N
MW456.52 g/mol
LogP2.84
Rot. Bonds5

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

[2-fluoro-3-[2-[4-(oxan-4-yl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 118132477) has the molecular formula C23H29FN6O3 and a molecular weight of 456.52 g/mol. Its IUPAC name is [2-fluoro-3-[2-[4-(oxan-4-yl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[2-fluoro-3-[2-[4-(oxan-4-yl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
PubChem CID118132477
Molecular FormulaC23H29FN6O3
Molecular Weight456.52 g/mol
Exact Mass456.23
IUPAC Name[2-fluoro-3-[2-[4-(oxan-4-yl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
SMILESNC(N)=NC(=O)OCc1cccc(-c2cnc(N3CCC(C4CCOCC4)CC3)nc2)c1F
InChIInChI=1S/C23H29FN6O3/c24-20-17(14-33-23(31)29-21(25)26)2-1-3-19(20)18-12-27-22(28-13-18)30-8-4-15(5-9-30)16-6-10-32-11-7-16/h1-3,12-13,15-16H,4-11,14H2,(H4,25,26,29,31)
InChIKeyLFRDSCLFBVSRIS-UHFFFAOYSA-N
XLogP2.84
TPSA128.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.84
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-[4-(oxan-4-yl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [2-fluoro-3-[2-[4-(oxan-4-yl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate (CID 118132477) is [2-fluoro-3-[2-[4-(oxan-4-yl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [2-fluoro-3-[2-[4-(oxan-4-yl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [2-fluoro-3-[2-[4-(oxan-4-yl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate is NC(N)=NC(=O)OCc1cccc(-c2cnc(N3CCC(C4CCOCC4)CC3)nc2)c1F.
What is the InChIKey of [2-fluoro-3-[2-[4-(oxan-4-yl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is LFRDSCLFBVSRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O3/c24-20-17(14-33-23(31)29-21(25)26)2-1-3-19(20)18-12-27-22(28-13-18)30-8-4-15(5-9-30)16-6-10-32-11-7-16/h1-3,12-13,15-16H,4-11,14H2,(H4,25,26,29,31).
What are the key properties of [2-fluoro-3-[2-[4-(oxan-4-yl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
[2-fluoro-3-[2-[4-(oxan-4-yl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 456.52 g/mol, XLogP of 2.84, 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-[4-(oxan-4-yl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 118132477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).