ethyl 8-methyl-6-[3-(3-phenylpropanoylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate

C26H29N3O3S — CID 5046105

IUPACethyl 8-methyl-6-[3-(3-phenylpropanoylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2SCCCN2C1c1cccc(NC(=O)CCc2ccccc2)c1
InChIInChI=1S/C26H29N3O3S/c1-3-32-25(31)23-18(2)27-26-29(15-8-16-33-26)24(23)20-11-7-12-21(17-20)28-22(30)14-13-19-9-5-4-6-10-19/h4-7,9-12,17,24H,3,8,13-16H2,1-2H3,(H,28,30)
InChIKeyHKIOMGAQAURBNI-UHFFFAOYSA-N
MW463.60 g/mol
LogP4.94
Rot. Bonds7

About ethyl 8-methyl-6-[3-(3-phenylpropanoylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate

ethyl 8-methyl-6-[3-(3-phenylpropanoylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 5046105) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is ethyl 8-methyl-6-[3-(3-phenylpropanoylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Nameethyl 8-methyl-6-[3-(3-phenylpropanoylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID5046105
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Nameethyl 8-methyl-6-[3-(3-phenylpropanoylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2SCCCN2C1c1cccc(NC(=O)CCc2ccccc2)c1
InChIInChI=1S/C26H29N3O3S/c1-3-32-25(31)23-18(2)27-26-29(15-8-16-33-26)24(23)20-11-7-12-21(17-20)28-22(30)14-13-19-9-5-4-6-10-19/h4-7,9-12,17,24H,3,8,13-16H2,1-2H3,(H,28,30)
InChIKeyHKIOMGAQAURBNI-UHFFFAOYSA-N
XLogP4.94
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-methyl-6-[3-(3-phenylpropanoylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The IUPAC name of ethyl 8-methyl-6-[3-(3-phenylpropanoylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 5046105) is ethyl 8-methyl-6-[3-(3-phenylpropanoylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate.
What is the SMILES notation for ethyl 8-methyl-6-[3-(3-phenylpropanoylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The canonical SMILES for ethyl 8-methyl-6-[3-(3-phenylpropanoylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate is CCOC(=O)C1=C(C)N=C2SCCCN2C1c1cccc(NC(=O)CCc2ccccc2)c1.
What is the InChIKey of ethyl 8-methyl-6-[3-(3-phenylpropanoylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is HKIOMGAQAURBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-3-32-25(31)23-18(2)27-26-29(15-8-16-33-26)24(23)20-11-7-12-21(17-20)28-22(30)14-13-19-9-5-4-6-10-19/h4-7,9-12,17,24H,3,8,13-16H2,1-2H3,(H,28,30).
What are the key properties of ethyl 8-methyl-6-[3-(3-phenylpropanoylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
ethyl 8-methyl-6-[3-(3-phenylpropanoylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 463.60 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-methyl-6-[3-(3-phenylpropanoylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 5046105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).