4-(4-methoxyphenyl)-6-morpholin-4-yl-2-(2-phenylethylsulfanyl)pyrimidine-5-carbonitrile

C24H24N4O2S — CID 71525018

IUPAC4-(4-methoxyphenyl)-6-morpholin-4-yl-2-(2-phenylethylsulfanyl)pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(SCCc3ccccc3)nc(N3CCOCC3)c2C#N)cc1
InChIInChI=1S/C24H24N4O2S/c1-29-20-9-7-19(8-10-20)22-21(17-25)23(28-12-14-30-15-13-28)27-24(26-22)31-16-11-18-5-3-2-4-6-18/h2-10H,11-16H2,1H3
InChIKeyYNAICRIFHGEJPI-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.20
Rot. Bonds7

About 4-(4-methoxyphenyl)-6-morpholin-4-yl-2-(2-phenylethylsulfanyl)pyrimidine-5-carbonitrile

4-(4-methoxyphenyl)-6-morpholin-4-yl-2-(2-phenylethylsulfanyl)pyrimidine-5-carbonitrile (PubChem CID 71525018) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-6-morpholin-4-yl-2-(2-phenylethylsulfanyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-6-morpholin-4-yl-2-(2-phenylethylsulfanyl)pyrimidine-5-carbonitrile
PubChem CID71525018
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC Name4-(4-methoxyphenyl)-6-morpholin-4-yl-2-(2-phenylethylsulfanyl)pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(SCCc3ccccc3)nc(N3CCOCC3)c2C#N)cc1
InChIInChI=1S/C24H24N4O2S/c1-29-20-9-7-19(8-10-20)22-21(17-25)23(28-12-14-30-15-13-28)27-24(26-22)31-16-11-18-5-3-2-4-6-18/h2-10H,11-16H2,1H3
InChIKeyYNAICRIFHGEJPI-UHFFFAOYSA-N
XLogP4.20
TPSA71.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-6-morpholin-4-yl-2-(2-phenylethylsulfanyl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-methoxyphenyl)-6-morpholin-4-yl-2-(2-phenylethylsulfanyl)pyrimidine-5-carbonitrile (CID 71525018) is 4-(4-methoxyphenyl)-6-morpholin-4-yl-2-(2-phenylethylsulfanyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-methoxyphenyl)-6-morpholin-4-yl-2-(2-phenylethylsulfanyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-methoxyphenyl)-6-morpholin-4-yl-2-(2-phenylethylsulfanyl)pyrimidine-5-carbonitrile is COc1ccc(-c2nc(SCCc3ccccc3)nc(N3CCOCC3)c2C#N)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-6-morpholin-4-yl-2-(2-phenylethylsulfanyl)pyrimidine-5-carbonitrile?
The InChIKey is YNAICRIFHGEJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-29-20-9-7-19(8-10-20)22-21(17-25)23(28-12-14-30-15-13-28)27-24(26-22)31-16-11-18-5-3-2-4-6-18/h2-10H,11-16H2,1H3.
What are the key properties of 4-(4-methoxyphenyl)-6-morpholin-4-yl-2-(2-phenylethylsulfanyl)pyrimidine-5-carbonitrile?
4-(4-methoxyphenyl)-6-morpholin-4-yl-2-(2-phenylethylsulfanyl)pyrimidine-5-carbonitrile has a molecular weight of 432.55 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-6-morpholin-4-yl-2-(2-phenylethylsulfanyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 71525018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).