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

C22H28N4O2S — CID 71525058

IUPAC2-hexylsulfanyl-4-(4-methoxyphenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile
SMILESCCCCCCSc1nc(-c2ccc(OC)cc2)c(C#N)c(N2CCOCC2)n1
InChIInChI=1S/C22H28N4O2S/c1-3-4-5-6-15-29-22-24-20(17-7-9-18(27-2)10-8-17)19(16-23)21(25-22)26-11-13-28-14-12-26/h7-10H,3-6,11-15H2,1-2H3
InChIKeyRDNZAHVAVCQAKB-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.53
Rot. Bonds9

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

2-hexylsulfanyl-4-(4-methoxyphenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile (PubChem CID 71525058) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 2-hexylsulfanyl-4-(4-methoxyphenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-hexylsulfanyl-4-(4-methoxyphenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile
PubChem CID71525058
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name2-hexylsulfanyl-4-(4-methoxyphenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile
SMILESCCCCCCSc1nc(-c2ccc(OC)cc2)c(C#N)c(N2CCOCC2)n1
InChIInChI=1S/C22H28N4O2S/c1-3-4-5-6-15-29-22-24-20(17-7-9-18(27-2)10-8-17)19(16-23)21(25-22)26-11-13-28-14-12-26/h7-10H,3-6,11-15H2,1-2H3
InChIKeyRDNZAHVAVCQAKB-UHFFFAOYSA-N
XLogP4.53
TPSA71.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.53
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-hexylsulfanyl-4-(4-methoxyphenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile?
The IUPAC name of 2-hexylsulfanyl-4-(4-methoxyphenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile (CID 71525058) is 2-hexylsulfanyl-4-(4-methoxyphenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-hexylsulfanyl-4-(4-methoxyphenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-hexylsulfanyl-4-(4-methoxyphenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile is CCCCCCSc1nc(-c2ccc(OC)cc2)c(C#N)c(N2CCOCC2)n1.
What is the InChIKey of 2-hexylsulfanyl-4-(4-methoxyphenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile?
The InChIKey is RDNZAHVAVCQAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-3-4-5-6-15-29-22-24-20(17-7-9-18(27-2)10-8-17)19(16-23)21(25-22)26-11-13-28-14-12-26/h7-10H,3-6,11-15H2,1-2H3.
What are the key properties of 2-hexylsulfanyl-4-(4-methoxyphenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile?
2-hexylsulfanyl-4-(4-methoxyphenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile has a molecular weight of 412.56 g/mol, XLogP of 4.53, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylsulfanyl-4-(4-methoxyphenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile is sourced from PubChem (CID 71525058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).