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

C17H21FN8O3 — CID 146028293

IUPAC[3-fluoro-2-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
SMILESCOc1cnc(N2CCN(c3nccc(COC(=O)N=C(N)N)c3F)CC2)nc1
InChIInChI=1S/C17H21FN8O3/c1-28-12-8-22-16(23-9-12)26-6-4-25(5-7-26)14-13(18)11(2-3-21-14)10-29-17(27)24-15(19)20/h2-3,8-9H,4-7,10H2,1H3,(H4,19,20,24,27)
InChIKeyVTKLBEIBLJLMPZ-UHFFFAOYSA-N
MW404.41 g/mol
LogP0.26
Rot. Bonds5

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

[3-fluoro-2-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 146028293) has the molecular formula C17H21FN8O3 and a molecular weight of 404.41 g/mol. Its IUPAC name is [3-fluoro-2-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[3-fluoro-2-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
PubChem CID146028293
Molecular FormulaC17H21FN8O3
Molecular Weight404.41 g/mol
Exact Mass404.17
IUPAC Name[3-fluoro-2-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
SMILESCOc1cnc(N2CCN(c3nccc(COC(=O)N=C(N)N)c3F)CC2)nc1
InChIInChI=1S/C17H21FN8O3/c1-28-12-8-22-16(23-9-12)26-6-4-25(5-7-26)14-13(18)11(2-3-21-14)10-29-17(27)24-15(19)20/h2-3,8-9H,4-7,10H2,1H3,(H4,19,20,24,27)
InChIKeyVTKLBEIBLJLMPZ-UHFFFAOYSA-N
XLogP0.26
TPSA145.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-methoxypyrimidin-2-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [3-fluoro-2-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate (CID 146028293) is [3-fluoro-2-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [3-fluoro-2-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [3-fluoro-2-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate is COc1cnc(N2CCN(c3nccc(COC(=O)N=C(N)N)c3F)CC2)nc1.
What is the InChIKey of [3-fluoro-2-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is VTKLBEIBLJLMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN8O3/c1-28-12-8-22-16(23-9-12)26-6-4-25(5-7-26)14-13(18)11(2-3-21-14)10-29-17(27)24-15(19)20/h2-3,8-9H,4-7,10H2,1H3,(H4,19,20,24,27).
What are the key properties of [3-fluoro-2-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
[3-fluoro-2-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 404.41 g/mol, XLogP of 0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 146028293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).