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

C26H29N3O3S — CID 92518353

IUPACmethyl (6R)-8-ethyl-6-[4-(3-phenylpropanoylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCCC1=C(C(=O)OC)[C@@H](c2ccc(NC(=O)CCc3ccccc3)cc2)N2CCCSC2=N1
InChIInChI=1S/C26H29N3O3S/c1-3-21-23(25(31)32-2)24(29-16-7-17-33-26(29)28-21)19-11-13-20(14-12-19)27-22(30)15-10-18-8-5-4-6-9-18/h4-6,8-9,11-14,24H,3,7,10,15-17H2,1-2H3,(H,27,30)/t24-/m1/s1
InChIKeyUONNIGAHWUDNJC-XMMPIXPASA-N
MW463.60 g/mol
LogP4.94
Rot. Bonds7

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

methyl (6R)-8-ethyl-6-[4-(3-phenylpropanoylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 92518353) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is methyl (6R)-8-ethyl-6-[4-(3-phenylpropanoylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-8-ethyl-6-[4-(3-phenylpropanoylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID92518353
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Namemethyl (6R)-8-ethyl-6-[4-(3-phenylpropanoylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCCC1=C(C(=O)OC)[C@@H](c2ccc(NC(=O)CCc3ccccc3)cc2)N2CCCSC2=N1
InChIInChI=1S/C26H29N3O3S/c1-3-21-23(25(31)32-2)24(29-16-7-17-33-26(29)28-21)19-11-13-20(14-12-19)27-22(30)15-10-18-8-5-4-6-9-18/h4-6,8-9,11-14,24H,3,7,10,15-17H2,1-2H3,(H,27,30)/t24-/m1/s1
InChIKeyUONNIGAHWUDNJC-XMMPIXPASA-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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Related Compounds

ethyl 8-methyl-6-[3-(3-phenylpropanoylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 5046105
ethyl 6-[4-(pentanoylamino)phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3276963
6-[4-[(2-methoxyacetyl)amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 5127487
ethyl 6-[4-[(2-phenoxyacetyl)amino]phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 4141938
ethyl 8-phenyl-6-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 42771832
methyl 8-ethyl-6-[3-[(4-methylphenyl)sulfonylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 42768333
methyl 6-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3600761
ethyl 2-[[4-[(6R)-8-methyl-7-(phenylcarbamoyl)-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazin-6-yl]phenyl]carbamoylamino]acetate
CID 93107906
2-methylpropyl 6-(4-benzamidophenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 5060053
ethyl (6R)-8-methyl-6-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 92518321
2-methoxyethyl 6-[4-[(3,4-dichlorophenyl)carbamoylamino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3414435
methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-7-ethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 46112020

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-8-ethyl-6-[4-(3-phenylpropanoylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The IUPAC name of methyl (6R)-8-ethyl-6-[4-(3-phenylpropanoylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 92518353) is methyl (6R)-8-ethyl-6-[4-(3-phenylpropanoylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate.
What is the SMILES notation for methyl (6R)-8-ethyl-6-[4-(3-phenylpropanoylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The canonical SMILES for methyl (6R)-8-ethyl-6-[4-(3-phenylpropanoylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate is CCC1=C(C(=O)OC)[C@@H](c2ccc(NC(=O)CCc3ccccc3)cc2)N2CCCSC2=N1.
What is the InChIKey of methyl (6R)-8-ethyl-6-[4-(3-phenylpropanoylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is UONNIGAHWUDNJC-XMMPIXPASA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-3-21-23(25(31)32-2)24(29-16-7-17-33-26(29)28-21)19-11-13-20(14-12-19)27-22(30)15-10-18-8-5-4-6-9-18/h4-6,8-9,11-14,24H,3,7,10,15-17H2,1-2H3,(H,27,30)/t24-/m1/s1.
What are the key properties of methyl (6R)-8-ethyl-6-[4-(3-phenylpropanoylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
methyl (6R)-8-ethyl-6-[4-(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 methyl (6R)-8-ethyl-6-[4-(3-phenylpropanoylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 92518353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).