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

C18H21FN6O2 — CID 118132632

IUPAC[2-fluoro-3-(2-piperidin-1-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate
SMILESNC(N)=NC(=O)OCc1cccc(-c2cnc(N3CCCCC3)nc2)c1F
InChIInChI=1S/C18H21FN6O2/c19-15-12(11-27-18(26)24-16(20)21)5-4-6-14(15)13-9-22-17(23-10-13)25-7-2-1-3-8-25/h4-6,9-10H,1-3,7-8,11H2,(H4,20,21,24,26)
InChIKeyZELLABQYTNYWBK-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.18
Rot. Bonds4

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

[2-fluoro-3-(2-piperidin-1-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 118132632) has the molecular formula C18H21FN6O2 and a molecular weight of 372.40 g/mol. Its IUPAC name is [2-fluoro-3-(2-piperidin-1-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[2-fluoro-3-(2-piperidin-1-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate
PubChem CID118132632
Molecular FormulaC18H21FN6O2
Molecular Weight372.40 g/mol
Exact Mass372.17
IUPAC Name[2-fluoro-3-(2-piperidin-1-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate
SMILESNC(N)=NC(=O)OCc1cccc(-c2cnc(N3CCCCC3)nc2)c1F
InChIInChI=1S/C18H21FN6O2/c19-15-12(11-27-18(26)24-16(20)21)5-4-6-14(15)13-9-22-17(23-10-13)25-7-2-1-3-8-25/h4-6,9-10H,1-3,7-8,11H2,(H4,20,21,24,26)
InChIKeyZELLABQYTNYWBK-UHFFFAOYSA-N
XLogP2.18
TPSA119.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.18
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

Rislenemdaz
CID 11394238
4-Methylbenzyl 4-[(2-pyrimidinylamino)methyl]-1-piperidinecarboxylate
CID 9881090
Benzyl 4-[(2-pyrimidinylamino)methyl]-1-piperidinecarboxylate
CID 9923385
Benzyl 4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate
CID 10268255
4-Fluorobenzyl 4-[(2-pyrimidinylamino)methyl]-1-piperidinecarboxylate
CID 10269028
1-Piperidinecarboxylic acid, 3-fluoro-4-((2-pyrimidinylamino)methyl)-, (4-methylphenyl)methyl ester, (3R,4S)-
CID 11462488
((+/-)-1-Phenethyl 4-[(2-pyrimidinylamino)methyl]-1-piperidinecarboxylate
CID 16109389
5-ethyl-2-[(2-fluoro-4-pyrimidin-5-ylphenyl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 57402398
[2-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate;hydrochloride
CID 89600723
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
CID 124107516
(4-ethylphenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
CID 134543785
[4-(difluoromethyl)phenyl]methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
CID 139530278

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-(2-piperidin-1-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [2-fluoro-3-(2-piperidin-1-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate (CID 118132632) is [2-fluoro-3-(2-piperidin-1-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [2-fluoro-3-(2-piperidin-1-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [2-fluoro-3-(2-piperidin-1-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate is NC(N)=NC(=O)OCc1cccc(-c2cnc(N3CCCCC3)nc2)c1F.
What is the InChIKey of [2-fluoro-3-(2-piperidin-1-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is ZELLABQYTNYWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6O2/c19-15-12(11-27-18(26)24-16(20)21)5-4-6-14(15)13-9-22-17(23-10-13)25-7-2-1-3-8-25/h4-6,9-10H,1-3,7-8,11H2,(H4,20,21,24,26).
What are the key properties of [2-fluoro-3-(2-piperidin-1-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate?
[2-fluoro-3-(2-piperidin-1-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 372.40 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-(2-piperidin-1-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 118132632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).