ethyl 4-(benzylamino)-6-methylsulfanyl-2-phenyl-1,4-dihydropyrimidine-5-carboxylate

C21H23N3O2S — CID 134914787

IUPACethyl 4-(benzylamino)-6-methylsulfanyl-2-phenyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(SC)NC(c2ccccc2)=NC1NCc1ccccc1
InChIInChI=1S/C21H23N3O2S/c1-3-26-21(25)17-19(22-14-15-10-6-4-7-11-15)23-18(24-20(17)27-2)16-12-8-5-9-13-16/h4-13,19,22H,3,14H2,1-2H3,(H,23,24)
InChIKeyHEBDOQAGIKWRDR-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.29
Rot. Bonds7

About ethyl 4-(benzylamino)-6-methylsulfanyl-2-phenyl-1,4-dihydropyrimidine-5-carboxylate

ethyl 4-(benzylamino)-6-methylsulfanyl-2-phenyl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 134914787) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is ethyl 4-(benzylamino)-6-methylsulfanyl-2-phenyl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(benzylamino)-6-methylsulfanyl-2-phenyl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID134914787
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Nameethyl 4-(benzylamino)-6-methylsulfanyl-2-phenyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(SC)NC(c2ccccc2)=NC1NCc1ccccc1
InChIInChI=1S/C21H23N3O2S/c1-3-26-21(25)17-19(22-14-15-10-6-4-7-11-15)23-18(24-20(17)27-2)16-12-8-5-9-13-16/h4-13,19,22H,3,14H2,1-2H3,(H,23,24)
InChIKeyHEBDOQAGIKWRDR-UHFFFAOYSA-N
XLogP3.29
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzylamino)-6-methylsulfanyl-2-phenyl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(benzylamino)-6-methylsulfanyl-2-phenyl-1,4-dihydropyrimidine-5-carboxylate (CID 134914787) is ethyl 4-(benzylamino)-6-methylsulfanyl-2-phenyl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(benzylamino)-6-methylsulfanyl-2-phenyl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(benzylamino)-6-methylsulfanyl-2-phenyl-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(SC)NC(c2ccccc2)=NC1NCc1ccccc1.
What is the InChIKey of ethyl 4-(benzylamino)-6-methylsulfanyl-2-phenyl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is HEBDOQAGIKWRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-3-26-21(25)17-19(22-14-15-10-6-4-7-11-15)23-18(24-20(17)27-2)16-12-8-5-9-13-16/h4-13,19,22H,3,14H2,1-2H3,(H,23,24).
What are the key properties of ethyl 4-(benzylamino)-6-methylsulfanyl-2-phenyl-1,4-dihydropyrimidine-5-carboxylate?
ethyl 4-(benzylamino)-6-methylsulfanyl-2-phenyl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 381.50 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzylamino)-6-methylsulfanyl-2-phenyl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 134914787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).