[4-cyclohexyl-2-(3,3-difluorocyclobutyl)pyrimidin-5-yl]boronic acid

C14H19BF2N2O2 — CID 169249013

IUPAC[4-cyclohexyl-2-(3,3-difluorocyclobutyl)pyrimidin-5-yl]boronic acid
SMILESOB(O)c1cnc(C2CC(F)(F)C2)nc1C1CCCCC1
InChIInChI=1S/C14H19BF2N2O2/c16-14(17)6-10(7-14)13-18-8-11(15(20)21)12(19-13)9-4-2-1-3-5-9/h8-10,20-21H,1-7H2
InChIKeyYUQRHJWNHBUJAV-UHFFFAOYSA-N
MW296.13 g/mol
LogP1.72
Rot. Bonds3

About [4-cyclohexyl-2-(3,3-difluorocyclobutyl)pyrimidin-5-yl]boronic acid

[4-cyclohexyl-2-(3,3-difluorocyclobutyl)pyrimidin-5-yl]boronic acid (PubChem CID 169249013) has the molecular formula C14H19BF2N2O2 and a molecular weight of 296.13 g/mol. Its IUPAC name is [4-cyclohexyl-2-(3,3-difluorocyclobutyl)pyrimidin-5-yl]boronic acid.

Molecular Properties

Compound Name[4-cyclohexyl-2-(3,3-difluorocyclobutyl)pyrimidin-5-yl]boronic acid
PubChem CID169249013
Molecular FormulaC14H19BF2N2O2
Molecular Weight296.13 g/mol
Exact Mass296.15
IUPAC Name[4-cyclohexyl-2-(3,3-difluorocyclobutyl)pyrimidin-5-yl]boronic acid
SMILESOB(O)c1cnc(C2CC(F)(F)C2)nc1C1CCCCC1
InChIInChI=1S/C14H19BF2N2O2/c16-14(17)6-10(7-14)13-18-8-11(15(20)21)12(19-13)9-4-2-1-3-5-9/h8-10,20-21H,1-7H2
InChIKeyYUQRHJWNHBUJAV-UHFFFAOYSA-N
XLogP1.72
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.13
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-cyclohexyl-6-(3,3-difluorocyclobutyl)-3-pyridinyl]boronic acid
CID 169249563
4-cyclopentyl-2-cyclopropyl-5-piperazin-1-ylpyrimidine
CID 117211621
1-(2-cyclohexyl-4-cyclopropylpyrimidin-5-yl)piperidin-4-amine
CID 117211421
5-bromo-2-cyclopentyl-4-cyclopropylpyrimidine
CID 82374795
1-[2-(3,3-difluorocyclopentyl)-4-methylpyrimidin-5-yl]ethanol
CID 114216521
5-chloro-2-cyclohexylpyrimidine-4-carboxylic acid
CID 82168565
4-cyclohexyl-2-cyclopentyl-N-[(E)-4-methylsulfonylbut-3-en-2-yl]pyrimidine-5-carboxamide
CID 174163493
1-[2-(3,3-difluorocyclohexyl)pyrimidin-5-yl]-N-methylmethanamine
CID 114216514
N'-(2-cyclohexyl-4-cyclopentylpyrimidin-5-yl)propane-1,3-diamine
CID 117211607
2-cyclopentylpyrimidin-5-ol
CID 20542594
(2-cyclohexyl-4-methylpyrimidin-5-yl)methanamine
CID 82506978
2-cycloheptyl-4-(difluoromethyl)pyrimidin-5-amine
CID 114207293

Frequently Asked Questions

What is the IUPAC name of [4-cyclohexyl-2-(3,3-difluorocyclobutyl)pyrimidin-5-yl]boronic acid?
The IUPAC name of [4-cyclohexyl-2-(3,3-difluorocyclobutyl)pyrimidin-5-yl]boronic acid (CID 169249013) is [4-cyclohexyl-2-(3,3-difluorocyclobutyl)pyrimidin-5-yl]boronic acid.
What is the SMILES notation for [4-cyclohexyl-2-(3,3-difluorocyclobutyl)pyrimidin-5-yl]boronic acid?
The canonical SMILES for [4-cyclohexyl-2-(3,3-difluorocyclobutyl)pyrimidin-5-yl]boronic acid is OB(O)c1cnc(C2CC(F)(F)C2)nc1C1CCCCC1.
What is the InChIKey of [4-cyclohexyl-2-(3,3-difluorocyclobutyl)pyrimidin-5-yl]boronic acid?
The InChIKey is YUQRHJWNHBUJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BF2N2O2/c16-14(17)6-10(7-14)13-18-8-11(15(20)21)12(19-13)9-4-2-1-3-5-9/h8-10,20-21H,1-7H2.
What are the key properties of [4-cyclohexyl-2-(3,3-difluorocyclobutyl)pyrimidin-5-yl]boronic acid?
[4-cyclohexyl-2-(3,3-difluorocyclobutyl)pyrimidin-5-yl]boronic acid has a molecular weight of 296.13 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclohexyl-2-(3,3-difluorocyclobutyl)pyrimidin-5-yl]boronic acid is sourced from PubChem (CID 169249013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).