CID 166546943

C10H12B3FN4O — CID 166546943

IUPAC—
SMILES[B]C([B])([B])OC1CCN(c2nccc(N)n2)CC1F
InChIInChI=1S/C10H12B3FN4O/c11-10(12,13)19-7-2-4-18(5-6(7)14)9-16-3-1-8(15)17-9/h1,3,6-7H,2,4-5H2,(H2,15,16,17)
InChIKeyASMHWZIBQVEJED-UHFFFAOYSA-N
MW255.67 g/mol
LogP-0.89
Rot. Bonds3

About CID 166546943

CID 166546943 (PubChem CID 166546943) has the molecular formula C10H12B3FN4O and a molecular weight of 255.67 g/mol.

Molecular Properties

Compound NameCID 166546943
PubChem CID166546943
Molecular FormulaC10H12B3FN4O
Molecular Weight255.67 g/mol
Exact Mass256.13
IUPAC Name—
SMILES[B]C([B])([B])OC1CCN(c2nccc(N)n2)CC1F
InChIInChI=1S/C10H12B3FN4O/c11-10(12,13)19-7-2-4-18(5-6(7)14)9-16-3-1-8(15)17-9/h1,3,6-7H,2,4-5H2,(H2,15,16,17)
InChIKeyASMHWZIBQVEJED-UHFFFAOYSA-N
XLogP-0.89
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.67
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-1-(4-aminopyrimidin-2-yl)-4-fluoropiperidin-3-ol
CID 156550348
(3R,4S)-1-(4-aminopyrimidin-2-yl)-4-fluoropiperidin-3-ol
CID 165390561
2-[(3S)-3-aminopyrrolidin-1-yl]pyrimidin-4-amine
CID 90103653
(3S,4R)-1-(4-aminopyrimidin-2-yl)-4-methoxypiperidin-3-ol
CID 156538124
1-(4-aminopyrimidin-2-yl)-4-methoxypiperidine-3-carbonitrile
CID 156538123
1-(4-aminopyrimidin-2-yl)-4-(2-methoxyethoxy)piperidin-3-ol
CID 156538204
2-[3-(4-fluorophenyl)pyrrolidin-1-yl]pyrimidin-4-amine
CID 72909986
2-[1-(4-aminopyrimidin-2-yl)-4-methoxypiperidin-3-yl]oxyethanol
CID 175554485
methyl 1-(4-aminopyrimidin-2-yl)pyrrolidine-3-carboxylate
CID 116797068
(4R)-1-(4-aminopyrimidin-2-yl)-3-fluoro-4-methylpiperidin-4-ol
CID 129271149
(3R,4S)-1-(4-aminopyrimidin-2-yl)-3-fluoro-4-methylpiperidin-4-ol
CID 90176650
methanol;2-(3-methylpiperidin-1-yl)pyrimidin-4-amine
CID 156802158

Frequently Asked Questions

What is the IUPAC name of CID 166546943?
The IUPAC name of CID 166546943 (CID 166546943) is not available.
What is the SMILES notation for CID 166546943?
The canonical SMILES for CID 166546943 is [B]C([B])([B])OC1CCN(c2nccc(N)n2)CC1F.
What is the InChIKey of CID 166546943?
The InChIKey is ASMHWZIBQVEJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12B3FN4O/c11-10(12,13)19-7-2-4-18(5-6(7)14)9-16-3-1-8(15)17-9/h1,3,6-7H,2,4-5H2,(H2,15,16,17).
What are the key properties of CID 166546943?
CID 166546943 has a molecular weight of 255.67 g/mol, XLogP of -0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166546943 is sourced from PubChem (CID 166546943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).