[4-fluoro-1-[6-(3-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperidin-4-yl]methanol

C20H25FN4O2 — CID 123377079

IUPAC[4-fluoro-1-[6-(3-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperidin-4-yl]methanol
SMILES[H]/N=C(\c1cccc(OC(C)C)c1)c1cc(N2CCC(F)(CO)CC2)ncn1
InChIInChI=1S/C20H25FN4O2/c1-14(2)27-16-5-3-4-15(10-16)19(22)17-11-18(24-13-23-17)25-8-6-20(21,12-26)7-9-25/h3-5,10-11,13-14,22,26H,6-9,12H2,1-2H3/b22-19+
InChIKeySZNRIIDUXVATSG-ZBJSNUHESA-N
MW372.44 g/mol
LogP2.98
Rot. Bonds6

About [4-fluoro-1-[6-(3-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperidin-4-yl]methanol

[4-fluoro-1-[6-(3-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperidin-4-yl]methanol (PubChem CID 123377079) has the molecular formula C20H25FN4O2 and a molecular weight of 372.44 g/mol. Its IUPAC name is [4-fluoro-1-[6-(3-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[4-fluoro-1-[6-(3-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperidin-4-yl]methanol
PubChem CID123377079
Molecular FormulaC20H25FN4O2
Molecular Weight372.44 g/mol
Exact Mass372.20
IUPAC Name[4-fluoro-1-[6-(3-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperidin-4-yl]methanol
SMILES[H]/N=C(\c1cccc(OC(C)C)c1)c1cc(N2CCC(F)(CO)CC2)ncn1
InChIInChI=1S/C20H25FN4O2/c1-14(2)27-16-5-3-4-15(10-16)19(22)17-11-18(24-13-23-17)25-8-6-20(21,12-26)7-9-25/h3-5,10-11,13-14,22,26H,6-9,12H2,1-2H3/b22-19+
InChIKeySZNRIIDUXVATSG-ZBJSNUHESA-N
XLogP2.98
TPSA82.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-1-[6-(3-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperidin-4-yl]methanol?
The IUPAC name of [4-fluoro-1-[6-(3-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperidin-4-yl]methanol (CID 123377079) is [4-fluoro-1-[6-(3-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperidin-4-yl]methanol.
What is the SMILES notation for [4-fluoro-1-[6-(3-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperidin-4-yl]methanol?
The canonical SMILES for [4-fluoro-1-[6-(3-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperidin-4-yl]methanol is [H]/N=C(\c1cccc(OC(C)C)c1)c1cc(N2CCC(F)(CO)CC2)ncn1.
What is the InChIKey of [4-fluoro-1-[6-(3-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperidin-4-yl]methanol?
The InChIKey is SZNRIIDUXVATSG-ZBJSNUHESA-N. The full InChI is InChI=1S/C20H25FN4O2/c1-14(2)27-16-5-3-4-15(10-16)19(22)17-11-18(24-13-23-17)25-8-6-20(21,12-26)7-9-25/h3-5,10-11,13-14,22,26H,6-9,12H2,1-2H3/b22-19+.
What are the key properties of [4-fluoro-1-[6-(3-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperidin-4-yl]methanol?
[4-fluoro-1-[6-(3-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperidin-4-yl]methanol has a molecular weight of 372.44 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-1-[6-(3-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperidin-4-yl]methanol is sourced from PubChem (CID 123377079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).