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

C20H25FN6O2 — CID 138482754

IUPAC[2-[4-(3,5-dimethylphenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
SMILESCc1cc(C)cc(N2CCN(c3nccc(COC(=O)N=C(N)N)c3F)CC2)c1
InChIInChI=1S/C20H25FN6O2/c1-13-9-14(2)11-16(10-13)26-5-7-27(8-6-26)18-17(21)15(3-4-24-18)12-29-20(28)25-19(22)23/h3-4,9-11H,5-8,12H2,1-2H3,(H4,22,23,25,28)
InChIKeyMKRURFLDNNAJBW-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.07
Rot. Bonds4

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

[2-[4-(3,5-dimethylphenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 138482754) has the molecular formula C20H25FN6O2 and a molecular weight of 400.46 g/mol. Its IUPAC name is [2-[4-(3,5-dimethylphenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[2-[4-(3,5-dimethylphenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
PubChem CID138482754
Molecular FormulaC20H25FN6O2
Molecular Weight400.46 g/mol
Exact Mass400.20
IUPAC Name[2-[4-(3,5-dimethylphenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
SMILESCc1cc(C)cc(N2CCN(c3nccc(COC(=O)N=C(N)N)c3F)CC2)c1
InChIInChI=1S/C20H25FN6O2/c1-13-9-14(2)11-16(10-13)26-5-7-27(8-6-26)18-17(21)15(3-4-24-18)12-29-20(28)25-19(22)23/h3-4,9-11H,5-8,12H2,1-2H3,(H4,22,23,25,28)
InChIKeyMKRURFLDNNAJBW-UHFFFAOYSA-N
XLogP2.07
TPSA110.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-fluoro-2-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
CID 146028341
[2-[4-(2,6-dimethylphenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
CID 146028290
[3-fluoro-2-[4-(2-methylphenyl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
CID 146028328
[3-fluoro-2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
CID 146028327
[3-fluoro-2-[4-[5-(methylcarbamoyl)-2-pyridinyl]piperazin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
CID 146028280
[2-[4-(3-chlorophenyl)piperidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
CID 146028355
[3-fluoro-2-[4-(1-sulfinamoylpiperidin-4-yl)piperidin-1-yl]-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
CID 145360725
[3-fluoro-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
CID 146028331
[2-fluoro-3-(4-imidazo[1,2-a]pyridin-7-ylpiperazin-1-yl)phenyl]methyl N-(diaminomethylidene)carbamate
CID 66546394
[2-[3-[4-(cyclopropylmethoxy)phenyl]azetidin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate
CID 138482747
[3-[4-(4-carbamoylphenyl)piperazin-1-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
CID 146028278
[2-fluoro-3-[2-[2-(4-hydroxy-4-methylpiperidin-1-yl)pyrimidin-5-yl]ethyl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 118132380

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3,5-dimethylphenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [2-[4-(3,5-dimethylphenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate (CID 138482754) is [2-[4-(3,5-dimethylphenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [2-[4-(3,5-dimethylphenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [2-[4-(3,5-dimethylphenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate is Cc1cc(C)cc(N2CCN(c3nccc(COC(=O)N=C(N)N)c3F)CC2)c1.
What is the InChIKey of [2-[4-(3,5-dimethylphenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is MKRURFLDNNAJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O2/c1-13-9-14(2)11-16(10-13)26-5-7-27(8-6-26)18-17(21)15(3-4-24-18)12-29-20(28)25-19(22)23/h3-4,9-11H,5-8,12H2,1-2H3,(H4,22,23,25,28).
What are the key properties of [2-[4-(3,5-dimethylphenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate?
[2-[4-(3,5-dimethylphenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 400.46 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3,5-dimethylphenyl)piperazin-1-yl]-3-fluoro-4-pyridinyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 138482754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).