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

C24H25N5O2S — CID 118515051

IUPAC4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
SMILESCOc1cccc(COc2nc(N3CCN(C)CC3)ncc2Sc2ccc(C#N)cc2)c1
InChIInChI=1S/C24H25N5O2S/c1-28-10-12-29(13-11-28)24-26-16-22(32-21-8-6-18(15-25)7-9-21)23(27-24)31-17-19-4-3-5-20(14-19)30-2/h3-9,14,16H,10-13,17H2,1-2H3
InChIKeyMHPHCQTUAUCWIF-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.84
Rot. Bonds7

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

4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile (PubChem CID 118515051) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile.

Molecular Properties

Compound Name4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
PubChem CID118515051
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC Name4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
SMILESCOc1cccc(COc2nc(N3CCN(C)CC3)ncc2Sc2ccc(C#N)cc2)c1
InChIInChI=1S/C24H25N5O2S/c1-28-10-12-29(13-11-28)24-26-16-22(32-21-8-6-18(15-25)7-9-21)23(27-24)31-17-19-4-3-5-20(14-19)30-2/h3-9,14,16H,10-13,17H2,1-2H3
InChIKeyMHPHCQTUAUCWIF-UHFFFAOYSA-N
XLogP3.84
TPSA74.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-(4-cyclopropylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile
CID 118515294
4-[4-[(3-methoxyphenyl)methoxy]-2-(4-prop-2-ynylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
CID 118521378
4-[2-(4-hex-5-ynylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile
CID 118515173
4-[2-[4-(furan-2-ylmethyl)piperazin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile
CID 118515240
4-[4-[(3-methoxyphenyl)methoxy]-2-[(2R)-2-methylpiperazin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile
CID 118521339
ethane;N-methylmethanamine;4-[4-[(3-methylphenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzonitrile
CID 144961738
4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide
CID 118515289
4-[4-[(3-chlorophenyl)methoxy]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile
CID 118515020
4-[2-(4-methylpiperazin-1-yl)-4-[(3-propan-2-ylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile
CID 118515276
4-[4-[(3-iodophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide
CID 118515070
4-[2-chloro-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile;4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzamide;4-[4-[(3-methoxyphenyl)methoxy]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]sulfanylbenzonitrile
CID 158282811
4-[4-phenylmethoxy-2-(2,4,5-trimethylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
CID 123460708

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
The IUPAC name of 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile (CID 118515051) is 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile.
What is the SMILES notation for 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
The canonical SMILES for 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile is COc1cccc(COc2nc(N3CCN(C)CC3)ncc2Sc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
The InChIKey is MHPHCQTUAUCWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-28-10-12-29(13-11-28)24-26-16-22(32-21-8-6-18(15-25)7-9-21)23(27-24)31-17-19-4-3-5-20(14-19)30-2/h3-9,14,16H,10-13,17H2,1-2H3.
What are the key properties of 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile has a molecular weight of 447.56 g/mol, XLogP of 3.84, 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-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile is sourced from PubChem (CID 118515051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).