4-[4-phenylmethoxy-2-(2,4,5-trimethylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile

C25H27N5OS — CID 123460708

IUPAC4-[4-phenylmethoxy-2-(2,4,5-trimethylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
SMILESCC1CN(c2ncc(Sc3ccc(C#N)cc3)c(OCc3ccccc3)n2)C(C)CN1C
InChIInChI=1S/C25H27N5OS/c1-18-16-30(19(2)15-29(18)3)25-27-14-23(32-22-11-9-20(13-26)10-12-22)24(28-25)31-17-21-7-5-4-6-8-21/h4-12,14,18-19H,15-17H2,1-3H3
InChIKeyORRAKGDDYALOBK-UHFFFAOYSA-N
MW445.59 g/mol
LogP4.61
Rot. Bonds6

About 4-[4-phenylmethoxy-2-(2,4,5-trimethylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile

4-[4-phenylmethoxy-2-(2,4,5-trimethylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile (PubChem CID 123460708) has the molecular formula C25H27N5OS and a molecular weight of 445.59 g/mol. Its IUPAC name is 4-[4-phenylmethoxy-2-(2,4,5-trimethylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile.

Molecular Properties

Compound Name4-[4-phenylmethoxy-2-(2,4,5-trimethylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
PubChem CID123460708
Molecular FormulaC25H27N5OS
Molecular Weight445.59 g/mol
Exact Mass445.19
IUPAC Name4-[4-phenylmethoxy-2-(2,4,5-trimethylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
SMILESCC1CN(c2ncc(Sc3ccc(C#N)cc3)c(OCc3ccccc3)n2)C(C)CN1C
InChIInChI=1S/C25H27N5OS/c1-18-16-30(19(2)15-29(18)3)25-27-14-23(32-22-11-9-20(13-26)10-12-22)24(28-25)31-17-21-7-5-4-6-8-21/h4-12,14,18-19H,15-17H2,1-3H3
InChIKeyORRAKGDDYALOBK-UHFFFAOYSA-N
XLogP4.61
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-phenylmethoxy-2-(2,4,5-trimethylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
The IUPAC name of 4-[4-phenylmethoxy-2-(2,4,5-trimethylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile (CID 123460708) is 4-[4-phenylmethoxy-2-(2,4,5-trimethylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile.
What is the SMILES notation for 4-[4-phenylmethoxy-2-(2,4,5-trimethylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
The canonical SMILES for 4-[4-phenylmethoxy-2-(2,4,5-trimethylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile is CC1CN(c2ncc(Sc3ccc(C#N)cc3)c(OCc3ccccc3)n2)C(C)CN1C.
What is the InChIKey of 4-[4-phenylmethoxy-2-(2,4,5-trimethylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
The InChIKey is ORRAKGDDYALOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5OS/c1-18-16-30(19(2)15-29(18)3)25-27-14-23(32-22-11-9-20(13-26)10-12-22)24(28-25)31-17-21-7-5-4-6-8-21/h4-12,14,18-19H,15-17H2,1-3H3.
What are the key properties of 4-[4-phenylmethoxy-2-(2,4,5-trimethylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
4-[4-phenylmethoxy-2-(2,4,5-trimethylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile has a molecular weight of 445.59 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-phenylmethoxy-2-(2,4,5-trimethylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile is sourced from PubChem (CID 123460708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).