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

C24H32N4O3S — CID 92518415

IUPACethyl (6R)-6-[3-(cyclohexylcarbamoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2SCCCN2[C@@H]1c1cccc(NC(=O)NC2CCCCC2)c1
InChIInChI=1S/C24H32N4O3S/c1-3-31-22(29)20-16(2)25-24-28(13-8-14-32-24)21(20)17-9-7-12-19(15-17)27-23(30)26-18-10-5-4-6-11-18/h7,9,12,15,18,21H,3-6,8,10-11,13-14H2,1-2H3,(H2,26,27,30)/t21-/m1/s1
InChIKeyPBNBFZHSDHMTAK-OAQYLSRUSA-N
MW456.61 g/mol
LogP4.83
Rot. Bonds5

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

ethyl (6R)-6-[3-(cyclohexylcarbamoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 92518415) has the molecular formula C24H32N4O3S and a molecular weight of 456.61 g/mol. Its IUPAC name is ethyl (6R)-6-[3-(cyclohexylcarbamoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-6-[3-(cyclohexylcarbamoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID92518415
Molecular FormulaC24H32N4O3S
Molecular Weight456.61 g/mol
Exact Mass456.22
IUPAC Nameethyl (6R)-6-[3-(cyclohexylcarbamoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2SCCCN2[C@@H]1c1cccc(NC(=O)NC2CCCCC2)c1
InChIInChI=1S/C24H32N4O3S/c1-3-31-22(29)20-16(2)25-24-28(13-8-14-32-24)21(20)17-9-7-12-19(15-17)27-23(30)26-18-10-5-4-6-11-18/h7,9,12,15,18,21H,3-6,8,10-11,13-14H2,1-2H3,(H2,26,27,30)/t21-/m1/s1
InChIKeyPBNBFZHSDHMTAK-OAQYLSRUSA-N
XLogP4.83
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl (6S)-8-methyl-6-[3-[(2-methylphenyl)carbamoylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 92947068
2-methylpropyl 6-[4-(cyclohexylcarbamoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 4179992
ethyl 8-methyl-6-[3-(3-phenylpropanoylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 5046105
ethyl 8-methyl-6-[3-(naphthalene-2-carbonylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 4111968
ethyl 6-(3-aminophenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 4633095
2-methoxyethyl 6-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3591971
methyl (6S)-6-[3-[(2-methoxyacetyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 7296982
8-methyl-6-[3-[(3-methylphenyl)carbamoylamino]phenyl]-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 5205543
propan-2-yl (6S)-6-[3-(dimethylcarbamoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 7252115
2-methylpropyl 6-[3-[(4-bromobenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 4287087
2-methylpropyl 8-methyl-6-[3-[(4-phenylbenzoyl)amino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3328353
ethyl (6R)-6-[4-(dimethylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 102000496

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-[3-(cyclohexylcarbamoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The IUPAC name of ethyl (6R)-6-[3-(cyclohexylcarbamoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 92518415) is ethyl (6R)-6-[3-(cyclohexylcarbamoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate.
What is the SMILES notation for ethyl (6R)-6-[3-(cyclohexylcarbamoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The canonical SMILES for ethyl (6R)-6-[3-(cyclohexylcarbamoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate is CCOC(=O)C1=C(C)N=C2SCCCN2[C@@H]1c1cccc(NC(=O)NC2CCCCC2)c1.
What is the InChIKey of ethyl (6R)-6-[3-(cyclohexylcarbamoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is PBNBFZHSDHMTAK-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H32N4O3S/c1-3-31-22(29)20-16(2)25-24-28(13-8-14-32-24)21(20)17-9-7-12-19(15-17)27-23(30)26-18-10-5-4-6-11-18/h7,9,12,15,18,21H,3-6,8,10-11,13-14H2,1-2H3,(H2,26,27,30)/t21-/m1/s1.
What are the key properties of ethyl (6R)-6-[3-(cyclohexylcarbamoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
ethyl (6R)-6-[3-(cyclohexylcarbamoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 456.61 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-6-[3-(cyclohexylcarbamoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 92518415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).