2-butylsulfanyl-4-(4-methoxyphenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile

C20H24N4O2S — CID 71525020

IUPAC2-butylsulfanyl-4-(4-methoxyphenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile
SMILESCCCCSc1nc(-c2ccc(OC)cc2)c(C#N)c(N2CCOCC2)n1
InChIInChI=1S/C20H24N4O2S/c1-3-4-13-27-20-22-18(15-5-7-16(25-2)8-6-15)17(14-21)19(23-20)24-9-11-26-12-10-24/h5-8H,3-4,9-13H2,1-2H3
InChIKeyACUKZSXYDTUEBO-UHFFFAOYSA-N
MW384.51 g/mol
LogP3.75
Rot. Bonds7

About 2-butylsulfanyl-4-(4-methoxyphenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile

2-butylsulfanyl-4-(4-methoxyphenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile (PubChem CID 71525020) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 2-butylsulfanyl-4-(4-methoxyphenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-butylsulfanyl-4-(4-methoxyphenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile
PubChem CID71525020
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name2-butylsulfanyl-4-(4-methoxyphenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile
SMILESCCCCSc1nc(-c2ccc(OC)cc2)c(C#N)c(N2CCOCC2)n1
InChIInChI=1S/C20H24N4O2S/c1-3-4-13-27-20-22-18(15-5-7-16(25-2)8-6-15)17(14-21)19(23-20)24-9-11-26-12-10-24/h5-8H,3-4,9-13H2,1-2H3
InChIKeyACUKZSXYDTUEBO-UHFFFAOYSA-N
XLogP3.75
TPSA71.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-4-(4-methoxyphenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile?
The IUPAC name of 2-butylsulfanyl-4-(4-methoxyphenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile (CID 71525020) is 2-butylsulfanyl-4-(4-methoxyphenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-butylsulfanyl-4-(4-methoxyphenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-butylsulfanyl-4-(4-methoxyphenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile is CCCCSc1nc(-c2ccc(OC)cc2)c(C#N)c(N2CCOCC2)n1.
What is the InChIKey of 2-butylsulfanyl-4-(4-methoxyphenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile?
The InChIKey is ACUKZSXYDTUEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-3-4-13-27-20-22-18(15-5-7-16(25-2)8-6-15)17(14-21)19(23-20)24-9-11-26-12-10-24/h5-8H,3-4,9-13H2,1-2H3.
What are the key properties of 2-butylsulfanyl-4-(4-methoxyphenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile?
2-butylsulfanyl-4-(4-methoxyphenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile has a molecular weight of 384.51 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-4-(4-methoxyphenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile is sourced from PubChem (CID 71525020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).