[3-fluoro-2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate

C16H18F2N8O2 — CID 146028327

IUPAC[3-fluoro-2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
SMILESNC(N)=NC(=O)OCc1ccnc(N2CCN(c3ncc(F)cn3)CC2)c1F
InChIInChI=1S/C16H18F2N8O2/c17-11-7-22-15(23-8-11)26-5-3-25(4-6-26)13-12(18)10(1-2-21-13)9-28-16(27)24-14(19)20/h1-2,7-8H,3-6,9H2,(H4,19,20,24,27)
InChIKeyZLSHIVHHJZEFIR-UHFFFAOYSA-N
MW392.37 g/mol
LogP0.39
Rot. Bonds4

About [3-fluoro-2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate

[3-fluoro-2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 146028327) has the molecular formula C16H18F2N8O2 and a molecular weight of 392.37 g/mol. Its IUPAC name is [3-fluoro-2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[3-fluoro-2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
PubChem CID146028327
Molecular FormulaC16H18F2N8O2
Molecular Weight392.37 g/mol
Exact Mass392.15
IUPAC Name[3-fluoro-2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
SMILESNC(N)=NC(=O)OCc1ccnc(N2CCN(c3ncc(F)cn3)CC2)c1F
InChIInChI=1S/C16H18F2N8O2/c17-11-7-22-15(23-8-11)26-5-3-25(4-6-26)13-12(18)10(1-2-21-13)9-28-16(27)24-14(19)20/h1-2,7-8H,3-6,9H2,(H4,19,20,24,27)
InChIKeyZLSHIVHHJZEFIR-UHFFFAOYSA-N
XLogP0.39
TPSA135.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-fluoro-2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [3-fluoro-2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate (CID 146028327) is [3-fluoro-2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [3-fluoro-2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [3-fluoro-2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate is NC(N)=NC(=O)OCc1ccnc(N2CCN(c3ncc(F)cn3)CC2)c1F.
What is the InChIKey of [3-fluoro-2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is ZLSHIVHHJZEFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N8O2/c17-11-7-22-15(23-8-11)26-5-3-25(4-6-26)13-12(18)10(1-2-21-13)9-28-16(27)24-14(19)20/h1-2,7-8H,3-6,9H2,(H4,19,20,24,27).
What are the key properties of [3-fluoro-2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
[3-fluoro-2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 392.37 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 146028327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).