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

C29H33N3O3S — CID 4070576

IUPACethyl 6-[4-(cyclohexanecarbonylamino)phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=C2SCCCN2C1c1ccc(NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C29H33N3O3S/c1-2-35-28(34)24-25(20-10-5-3-6-11-20)31-29-32(18-9-19-36-29)26(24)21-14-16-23(17-15-21)30-27(33)22-12-7-4-8-13-22/h3,5-6,10-11,14-17,22,26H,2,4,7-9,12-13,18-19H2,1H3,(H,30,33)
InChIKeyCCCKPXNYAFMYML-UHFFFAOYSA-N
MW503.67 g/mol
LogP6.03
Rot. Bonds6

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

ethyl 6-[4-(cyclohexanecarbonylamino)phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 4070576) has the molecular formula C29H33N3O3S and a molecular weight of 503.67 g/mol. Its IUPAC name is ethyl 6-[4-(cyclohexanecarbonylamino)phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(cyclohexanecarbonylamino)phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID4070576
Molecular FormulaC29H33N3O3S
Molecular Weight503.67 g/mol
Exact Mass503.22
IUPAC Nameethyl 6-[4-(cyclohexanecarbonylamino)phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=C2SCCCN2C1c1ccc(NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C29H33N3O3S/c1-2-35-28(34)24-25(20-10-5-3-6-11-20)31-29-32(18-9-19-36-29)26(24)21-14-16-23(17-15-21)30-27(33)22-12-7-4-8-13-22/h3,5-6,10-11,14-17,22,26H,2,4,7-9,12-13,18-19H2,1H3,(H,30,33)
InChIKeyCCCKPXNYAFMYML-UHFFFAOYSA-N
XLogP6.03
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.67
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 6-[4-(pentanoylamino)phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3276963
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 6-[4-(octanoylamino)phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 5010615
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
ethyl (6R)-6-methyl-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 102000486
ethyl (6R)-8-methyl-6-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 93045876
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
ethyl (6R)-6-[3-(cyclohexylcarbamoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 92518415
ethyl (6R)-6-[4-(dimethylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 102000496
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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(cyclohexanecarbonylamino)phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The IUPAC name of ethyl 6-[4-(cyclohexanecarbonylamino)phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 4070576) is ethyl 6-[4-(cyclohexanecarbonylamino)phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate.
What is the SMILES notation for ethyl 6-[4-(cyclohexanecarbonylamino)phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The canonical SMILES for ethyl 6-[4-(cyclohexanecarbonylamino)phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=C2SCCCN2C1c1ccc(NC(=O)C2CCCCC2)cc1.
What is the InChIKey of ethyl 6-[4-(cyclohexanecarbonylamino)phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is CCCKPXNYAFMYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3S/c1-2-35-28(34)24-25(20-10-5-3-6-11-20)31-29-32(18-9-19-36-29)26(24)21-14-16-23(17-15-21)30-27(33)22-12-7-4-8-13-22/h3,5-6,10-11,14-17,22,26H,2,4,7-9,12-13,18-19H2,1H3,(H,30,33).
What are the key properties of ethyl 6-[4-(cyclohexanecarbonylamino)phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
ethyl 6-[4-(cyclohexanecarbonylamino)phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 503.67 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(cyclohexanecarbonylamino)phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 4070576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).