4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile

C24H23N5O3S — CID 118515077

IUPAC4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
SMILESCOc1cccc(COc2nc(N3CCN(C)C(=O)C3)ncc2Sc2ccc(C#N)cc2)c1
InChIInChI=1S/C24H23N5O3S/c1-28-10-11-29(15-22(28)30)24-26-14-21(33-20-8-6-17(13-25)7-9-20)23(27-24)32-16-18-4-3-5-19(12-18)31-2/h3-9,12,14H,10-11,15-16H2,1-2H3
InChIKeyLSCUCMATSQTJLQ-UHFFFAOYSA-N
MW461.55 g/mol
LogP3.37
Rot. Bonds7

About 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile

4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile (PubChem CID 118515077) has the molecular formula C24H23N5O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile.

Molecular Properties

Compound Name4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
PubChem CID118515077
Molecular FormulaC24H23N5O3S
Molecular Weight461.55 g/mol
Exact Mass461.15
IUPAC Name4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
SMILESCOc1cccc(COc2nc(N3CCN(C)C(=O)C3)ncc2Sc2ccc(C#N)cc2)c1
InChIInChI=1S/C24H23N5O3S/c1-28-10-11-29(15-22(28)30)24-26-14-21(33-20-8-6-17(13-25)7-9-20)23(27-24)32-16-18-4-3-5-19(12-18)31-2/h3-9,12,14H,10-11,15-16H2,1-2H3
InChIKeyLSCUCMATSQTJLQ-UHFFFAOYSA-N
XLogP3.37
TPSA91.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
The IUPAC name of 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile (CID 118515077) is 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile.
What is the SMILES notation for 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
The canonical SMILES for 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile is COc1cccc(COc2nc(N3CCN(C)C(=O)C3)ncc2Sc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
The InChIKey is LSCUCMATSQTJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S/c1-28-10-11-29(15-22(28)30)24-26-14-21(33-20-8-6-17(13-25)7-9-20)23(27-24)32-16-18-4-3-5-19(12-18)31-2/h3-9,12,14H,10-11,15-16H2,1-2H3.
What are the key properties of 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile has a molecular weight of 461.55 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile is sourced from PubChem (CID 118515077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).