3-[1-[2-chloro-4-(2,4-dimethyl-6-oxopyrimidin-1-yl)phenyl]piperidin-4-yl]oxybenzonitrile

C24H23ClN4O2 — CID 118164669

IUPAC3-[1-[2-chloro-4-(2,4-dimethyl-6-oxopyrimidin-1-yl)phenyl]piperidin-4-yl]oxybenzonitrile
SMILESCc1cc(=O)n(-c2ccc(N3CCC(Oc4cccc(C#N)c4)CC3)c(Cl)c2)c(C)n1
InChIInChI=1S/C24H23ClN4O2/c1-16-12-24(30)29(17(2)27-16)19-6-7-23(22(25)14-19)28-10-8-20(9-11-28)31-21-5-3-4-18(13-21)15-26/h3-7,12-14,20H,8-11H2,1-2H3
InChIKeyHCZSOEGPSQWBGC-UHFFFAOYSA-N
MW434.93 g/mol
LogP4.42
Rot. Bonds4

About 3-[1-[2-chloro-4-(2,4-dimethyl-6-oxopyrimidin-1-yl)phenyl]piperidin-4-yl]oxybenzonitrile

3-[1-[2-chloro-4-(2,4-dimethyl-6-oxopyrimidin-1-yl)phenyl]piperidin-4-yl]oxybenzonitrile (PubChem CID 118164669) has the molecular formula C24H23ClN4O2 and a molecular weight of 434.93 g/mol. Its IUPAC name is 3-[1-[2-chloro-4-(2,4-dimethyl-6-oxopyrimidin-1-yl)phenyl]piperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-[1-[2-chloro-4-(2,4-dimethyl-6-oxopyrimidin-1-yl)phenyl]piperidin-4-yl]oxybenzonitrile
PubChem CID118164669
Molecular FormulaC24H23ClN4O2
Molecular Weight434.93 g/mol
Exact Mass434.15
IUPAC Name3-[1-[2-chloro-4-(2,4-dimethyl-6-oxopyrimidin-1-yl)phenyl]piperidin-4-yl]oxybenzonitrile
SMILESCc1cc(=O)n(-c2ccc(N3CCC(Oc4cccc(C#N)c4)CC3)c(Cl)c2)c(C)n1
InChIInChI=1S/C24H23ClN4O2/c1-16-12-24(30)29(17(2)27-16)19-6-7-23(22(25)14-19)28-10-8-20(9-11-28)31-21-5-3-4-18(13-21)15-26/h3-7,12-14,20H,8-11H2,1-2H3
InChIKeyHCZSOEGPSQWBGC-UHFFFAOYSA-N
XLogP4.42
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-chloro-4-(2,4-dimethyl-6-oxopyrimidin-1-yl)phenyl]piperidin-4-yl]oxybenzonitrile?
The IUPAC name of 3-[1-[2-chloro-4-(2,4-dimethyl-6-oxopyrimidin-1-yl)phenyl]piperidin-4-yl]oxybenzonitrile (CID 118164669) is 3-[1-[2-chloro-4-(2,4-dimethyl-6-oxopyrimidin-1-yl)phenyl]piperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 3-[1-[2-chloro-4-(2,4-dimethyl-6-oxopyrimidin-1-yl)phenyl]piperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 3-[1-[2-chloro-4-(2,4-dimethyl-6-oxopyrimidin-1-yl)phenyl]piperidin-4-yl]oxybenzonitrile is Cc1cc(=O)n(-c2ccc(N3CCC(Oc4cccc(C#N)c4)CC3)c(Cl)c2)c(C)n1.
What is the InChIKey of 3-[1-[2-chloro-4-(2,4-dimethyl-6-oxopyrimidin-1-yl)phenyl]piperidin-4-yl]oxybenzonitrile?
The InChIKey is HCZSOEGPSQWBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O2/c1-16-12-24(30)29(17(2)27-16)19-6-7-23(22(25)14-19)28-10-8-20(9-11-28)31-21-5-3-4-18(13-21)15-26/h3-7,12-14,20H,8-11H2,1-2H3.
What are the key properties of 3-[1-[2-chloro-4-(2,4-dimethyl-6-oxopyrimidin-1-yl)phenyl]piperidin-4-yl]oxybenzonitrile?
3-[1-[2-chloro-4-(2,4-dimethyl-6-oxopyrimidin-1-yl)phenyl]piperidin-4-yl]oxybenzonitrile has a molecular weight of 434.93 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-chloro-4-(2,4-dimethyl-6-oxopyrimidin-1-yl)phenyl]piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 118164669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).