2-(4-methylphenyl)-4-(3-morpholin-4-ylpropylsulfanyl)-5H-chromeno[2,3-d]pyrimidine

C25H27N3O2S — CID 13490978

IUPAC2-(4-methylphenyl)-4-(3-morpholin-4-ylpropylsulfanyl)-5H-chromeno[2,3-d]pyrimidine
SMILESCc1ccc(-c2nc3c(c(SCCCN4CCOCC4)n2)Cc2ccccc2O3)cc1
InChIInChI=1S/C25H27N3O2S/c1-18-7-9-19(10-8-18)23-26-24-21(17-20-5-2-3-6-22(20)30-24)25(27-23)31-16-4-11-28-12-14-29-15-13-28/h2-3,5-10H,4,11-17H2,1H3
InChIKeyPYUGWEHLVLYINJ-UHFFFAOYSA-N
MW433.58 g/mol
LogP4.96
Rot. Bonds6

About 2-(4-methylphenyl)-4-(3-morpholin-4-ylpropylsulfanyl)-5H-chromeno[2,3-d]pyrimidine

2-(4-methylphenyl)-4-(3-morpholin-4-ylpropylsulfanyl)-5H-chromeno[2,3-d]pyrimidine (PubChem CID 13490978) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is 2-(4-methylphenyl)-4-(3-morpholin-4-ylpropylsulfanyl)-5H-chromeno[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-(4-methylphenyl)-4-(3-morpholin-4-ylpropylsulfanyl)-5H-chromeno[2,3-d]pyrimidine
PubChem CID13490978
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC Name2-(4-methylphenyl)-4-(3-morpholin-4-ylpropylsulfanyl)-5H-chromeno[2,3-d]pyrimidine
SMILESCc1ccc(-c2nc3c(c(SCCCN4CCOCC4)n2)Cc2ccccc2O3)cc1
InChIInChI=1S/C25H27N3O2S/c1-18-7-9-19(10-8-18)23-26-24-21(17-20-5-2-3-6-22(20)30-24)25(27-23)31-16-4-11-28-12-14-29-15-13-28/h2-3,5-10H,4,11-17H2,1H3
InChIKeyPYUGWEHLVLYINJ-UHFFFAOYSA-N
XLogP4.96
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-methylphenyl)-4-(3-morpholin-4-ylpropylsulfanyl)-5H-chromeno[2,3-d]pyrimidine?
The IUPAC name of 2-(4-methylphenyl)-4-(3-morpholin-4-ylpropylsulfanyl)-5H-chromeno[2,3-d]pyrimidine (CID 13490978) is 2-(4-methylphenyl)-4-(3-morpholin-4-ylpropylsulfanyl)-5H-chromeno[2,3-d]pyrimidine.
What is the SMILES notation for 2-(4-methylphenyl)-4-(3-morpholin-4-ylpropylsulfanyl)-5H-chromeno[2,3-d]pyrimidine?
The canonical SMILES for 2-(4-methylphenyl)-4-(3-morpholin-4-ylpropylsulfanyl)-5H-chromeno[2,3-d]pyrimidine is Cc1ccc(-c2nc3c(c(SCCCN4CCOCC4)n2)Cc2ccccc2O3)cc1.
What is the InChIKey of 2-(4-methylphenyl)-4-(3-morpholin-4-ylpropylsulfanyl)-5H-chromeno[2,3-d]pyrimidine?
The InChIKey is PYUGWEHLVLYINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S/c1-18-7-9-19(10-8-18)23-26-24-21(17-20-5-2-3-6-22(20)30-24)25(27-23)31-16-4-11-28-12-14-29-15-13-28/h2-3,5-10H,4,11-17H2,1H3.
What are the key properties of 2-(4-methylphenyl)-4-(3-morpholin-4-ylpropylsulfanyl)-5H-chromeno[2,3-d]pyrimidine?
2-(4-methylphenyl)-4-(3-morpholin-4-ylpropylsulfanyl)-5H-chromeno[2,3-d]pyrimidine has a molecular weight of 433.58 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-4-(3-morpholin-4-ylpropylsulfanyl)-5H-chromeno[2,3-d]pyrimidine is sourced from PubChem (CID 13490978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).