4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile

C27H26N6O3S — CID 118515116

About 4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile

4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile (PubChem CID 118515116) has the molecular formula C27H26N6O3S and a molecular weight of 514.61 g/mol. Its IUPAC name is 4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile.

Molecular Properties

• Compound Name: 4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile
• PubChem CID: 118515116
• Molecular Formula: C27H26N6O3S
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.18
• IUPAC Name: 4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile
• SMILES: COc1cccc(COc2nc(N3CCN(Cc4ncco4)CC3)ncc2Sc2ccc(C#N)cc2)c1
• InChI: InChI=1S/C27H26N6O3S/c1-34-22-4-2-3-21(15-22)19-36-26-24(37-23-7-5-20(16-28)6-8-23)17-30-27(31-26)33-12-10-32(11-13-33)18-25-29-9-14-35-25/h2-9,14-15,17H,10-13,18-19H2,1H3
• InChIKey: IRNFBSKFOZUBRP-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 100.54 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile?

The IUPAC name of 4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile (CID 118515116) is 4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile.

What is the SMILES notation for 4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile?

The canonical SMILES for 4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile is COc1cccc(COc2nc(N3CCN(Cc4ncco4)CC3)ncc2Sc2ccc(C#N)cc2)c1.

What is the InChIKey of 4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile?

The InChIKey is IRNFBSKFOZUBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3S/c1-34-22-4-2-3-21(15-22)19-36-26-24(37-23-7-5-20(16-28)6-8-23)17-30-27(31-26)33-12-10-32(11-13-33)18-25-29-9-14-35-25/h2-9,14-15,17H,10-13,18-19H2,1H3.

What are the key properties of 4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile?

4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile has a molecular weight of 514.61 g/mol, XLogP of 4.40, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(3-methoxyphenyl)methoxy]-2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile is sourced from PubChem (CID 118515116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).