4-(4-chlorophenyl)-2-methylsulfanyl-6-(3-morpholin-4-ylpropylamino)pyrimidine-5-carbonitrile

C19H22ClN5OS — CID 20997604

IUPAC4-(4-chlorophenyl)-2-methylsulfanyl-6-(3-morpholin-4-ylpropylamino)pyrimidine-5-carbonitrile
SMILESCSc1nc(NCCCN2CCOCC2)c(C#N)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C19H22ClN5OS/c1-27-19-23-17(14-3-5-15(20)6-4-14)16(13-21)18(24-19)22-7-2-8-25-9-11-26-12-10-25/h3-6H,2,7-12H2,1H3,(H,22,23,24)
InChIKeyWRGIDKHZDTWMRJ-UHFFFAOYSA-N
MW403.94 g/mol
LogP3.52
Rot. Bonds7

About 4-(4-chlorophenyl)-2-methylsulfanyl-6-(3-morpholin-4-ylpropylamino)pyrimidine-5-carbonitrile

4-(4-chlorophenyl)-2-methylsulfanyl-6-(3-morpholin-4-ylpropylamino)pyrimidine-5-carbonitrile (PubChem CID 20997604) has the molecular formula C19H22ClN5OS and a molecular weight of 403.94 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-methylsulfanyl-6-(3-morpholin-4-ylpropylamino)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-methylsulfanyl-6-(3-morpholin-4-ylpropylamino)pyrimidine-5-carbonitrile
PubChem CID20997604
Molecular FormulaC19H22ClN5OS
Molecular Weight403.94 g/mol
Exact Mass403.12
IUPAC Name4-(4-chlorophenyl)-2-methylsulfanyl-6-(3-morpholin-4-ylpropylamino)pyrimidine-5-carbonitrile
SMILESCSc1nc(NCCCN2CCOCC2)c(C#N)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C19H22ClN5OS/c1-27-19-23-17(14-3-5-15(20)6-4-14)16(13-21)18(24-19)22-7-2-8-25-9-11-26-12-10-25/h3-6H,2,7-12H2,1H3,(H,22,23,24)
InChIKeyWRGIDKHZDTWMRJ-UHFFFAOYSA-N
XLogP3.52
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.94
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,4,5-trichloro-6-(3-morpholin-4-ylpropylamino)pyridine-3-carbonitrile
CID 36662494
4-(4-methylphenyl)-2-methylsulfanyl-6-(propylamino)pyrimidine-5-carbonitrile
CID 7747033
4-amino-6-(4-methoxyphenyl)-2-(3-morpholin-4-ylpropylamino)pyrimidine-5-carbonitrile
CID 76506743
5,6-bis(4-chlorophenyl)-N-(3-morpholin-4-ylpropyl)pyrazin-2-amine
CID 71199797
2,4-dimethyl-6-(3-morpholin-4-ylpropylamino)pyridine-3-carbonitrile
CID 162638269
2-amino-4-(1,3-benzodioxol-5-yl)-6-(2-morpholin-4-ylethylamino)pyrimidine-5-carbonitrile
CID 18507421
4-(4-fluorophenyl)-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbonitrile
CID 155809027
4-[bis(2-hydroxyethyl)amino]-6-(4-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 20997598
3-chloro-2-(3-morpholin-4-ylpropylamino)pyridine-4-carbonitrile
CID 107056894
4-(4-chlorophenyl)-6-(2,5-dimethoxyanilino)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 20997571
4-[[6-(4-chlorophenyl)-5-cyano-2-methylsulfanylpyrimidin-4-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
CID 71473240
2-(4-bromophenyl)-6-chloro-N-(3-morpholin-4-ylpropyl)quinazolin-4-amine
CID 68860928

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-methylsulfanyl-6-(3-morpholin-4-ylpropylamino)pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-chlorophenyl)-2-methylsulfanyl-6-(3-morpholin-4-ylpropylamino)pyrimidine-5-carbonitrile (CID 20997604) is 4-(4-chlorophenyl)-2-methylsulfanyl-6-(3-morpholin-4-ylpropylamino)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-2-methylsulfanyl-6-(3-morpholin-4-ylpropylamino)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-chlorophenyl)-2-methylsulfanyl-6-(3-morpholin-4-ylpropylamino)pyrimidine-5-carbonitrile is CSc1nc(NCCCN2CCOCC2)c(C#N)c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 4-(4-chlorophenyl)-2-methylsulfanyl-6-(3-morpholin-4-ylpropylamino)pyrimidine-5-carbonitrile?
The InChIKey is WRGIDKHZDTWMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5OS/c1-27-19-23-17(14-3-5-15(20)6-4-14)16(13-21)18(24-19)22-7-2-8-25-9-11-26-12-10-25/h3-6H,2,7-12H2,1H3,(H,22,23,24).
What are the key properties of 4-(4-chlorophenyl)-2-methylsulfanyl-6-(3-morpholin-4-ylpropylamino)pyrimidine-5-carbonitrile?
4-(4-chlorophenyl)-2-methylsulfanyl-6-(3-morpholin-4-ylpropylamino)pyrimidine-5-carbonitrile has a molecular weight of 403.94 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-methylsulfanyl-6-(3-morpholin-4-ylpropylamino)pyrimidine-5-carbonitrile is sourced from PubChem (CID 20997604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).