4-(benzenesulfinylmethyl)-6-phenoxy-2-phenylpyrimidine

C23H18N2O2S — CID 1489491

IUPAC4-(benzenesulfinylmethyl)-6-phenoxy-2-phenylpyrimidine
SMILESO=S(Cc1cc(Oc2ccccc2)nc(-c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C23H18N2O2S/c26-28(21-14-8-3-9-15-21)17-19-16-22(27-20-12-6-2-7-13-20)25-23(24-19)18-10-4-1-5-11-18/h1-16H,17H2
InChIKeyDQWSWCPNFDFTNM-UHFFFAOYSA-N
MW386.48 g/mol
LogP5.24
Rot. Bonds6

About 4-(benzenesulfinylmethyl)-6-phenoxy-2-phenylpyrimidine

4-(benzenesulfinylmethyl)-6-phenoxy-2-phenylpyrimidine (PubChem CID 1489491) has the molecular formula C23H18N2O2S and a molecular weight of 386.48 g/mol. Its IUPAC name is 4-(benzenesulfinylmethyl)-6-phenoxy-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(benzenesulfinylmethyl)-6-phenoxy-2-phenylpyrimidine
PubChem CID1489491
Molecular FormulaC23H18N2O2S
Molecular Weight386.48 g/mol
Exact Mass386.11
IUPAC Name4-(benzenesulfinylmethyl)-6-phenoxy-2-phenylpyrimidine
SMILESO=S(Cc1cc(Oc2ccccc2)nc(-c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C23H18N2O2S/c26-28(21-14-8-3-9-15-21)17-19-16-22(27-20-12-6-2-7-13-20)25-23(24-19)18-10-4-1-5-11-18/h1-16H,17H2
InChIKeyDQWSWCPNFDFTNM-UHFFFAOYSA-N
XLogP5.24
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.48
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfinylmethyl)-6-phenoxy-2-phenylpyrimidine?
The IUPAC name of 4-(benzenesulfinylmethyl)-6-phenoxy-2-phenylpyrimidine (CID 1489491) is 4-(benzenesulfinylmethyl)-6-phenoxy-2-phenylpyrimidine.
What is the SMILES notation for 4-(benzenesulfinylmethyl)-6-phenoxy-2-phenylpyrimidine?
The canonical SMILES for 4-(benzenesulfinylmethyl)-6-phenoxy-2-phenylpyrimidine is O=S(Cc1cc(Oc2ccccc2)nc(-c2ccccc2)n1)c1ccccc1.
What is the InChIKey of 4-(benzenesulfinylmethyl)-6-phenoxy-2-phenylpyrimidine?
The InChIKey is DQWSWCPNFDFTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O2S/c26-28(21-14-8-3-9-15-21)17-19-16-22(27-20-12-6-2-7-13-20)25-23(24-19)18-10-4-1-5-11-18/h1-16H,17H2.
What are the key properties of 4-(benzenesulfinylmethyl)-6-phenoxy-2-phenylpyrimidine?
4-(benzenesulfinylmethyl)-6-phenoxy-2-phenylpyrimidine has a molecular weight of 386.48 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfinylmethyl)-6-phenoxy-2-phenylpyrimidine is sourced from PubChem (CID 1489491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).