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

C25H28N4O3S — CID 92947068

IUPACethyl (6S)-8-methyl-6-[3-[(2-methylphenyl)carbamoylamino]phenyl]-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)Nc2ccccc2C)c1
InChIInChI=1S/C25H28N4O3S/c1-4-32-23(30)21-17(3)26-25-29(13-8-14-33-25)22(21)18-10-7-11-19(15-18)27-24(31)28-20-12-6-5-9-16(20)2/h5-7,9-12,15,22H,4,8,13-14H2,1-3H3,(H2,27,28,31)/t22-/m0/s1
InChIKeyZGORKJXUZNHSCJ-QFIPXVFZSA-N
MW464.59 g/mol
LogP5.33
Rot. Bonds5

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

ethyl (6S)-8-methyl-6-[3-[(2-methylphenyl)carbamoylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 92947068) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is ethyl (6S)-8-methyl-6-[3-[(2-methylphenyl)carbamoylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-8-methyl-6-[3-[(2-methylphenyl)carbamoylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID92947068
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Nameethyl (6S)-8-methyl-6-[3-[(2-methylphenyl)carbamoylamino]phenyl]-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)Nc2ccccc2C)c1
InChIInChI=1S/C25H28N4O3S/c1-4-32-23(30)21-17(3)26-25-29(13-8-14-33-25)22(21)18-10-7-11-19(15-18)27-24(31)28-20-12-6-5-9-16(20)2/h5-7,9-12,15,22H,4,8,13-14H2,1-3H3,(H2,27,28,31)/t22-/m0/s1
InChIKeyZGORKJXUZNHSCJ-QFIPXVFZSA-N
XLogP5.33
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (6R)-6-[3-(cyclohexylcarbamoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 92518415
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 8-methyl-6-[3-(3-phenylpropanoylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 5046105
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
ethyl 6-(3-aminophenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 4633095
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
6-[3-[(2-fluorophenyl)carbamoylamino]phenyl]-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 4623968
N-(2-methoxyphenyl)-8-methyl-6-[3-[(4-methylphenyl)carbamoylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 4232180
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
ethyl 6-[3-[(4-methoxyphenyl)sulfonylamino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 5226566
6-[3-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 42663865
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

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-8-methyl-6-[3-[(2-methylphenyl)carbamoylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The IUPAC name of 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) is ethyl (6S)-8-methyl-6-[3-[(2-methylphenyl)carbamoylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate.
What is the SMILES notation for ethyl (6S)-8-methyl-6-[3-[(2-methylphenyl)carbamoylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The canonical SMILES for ethyl (6S)-8-methyl-6-[3-[(2-methylphenyl)carbamoylamino]phenyl]-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)Nc2ccccc2C)c1.
What is the InChIKey of ethyl (6S)-8-methyl-6-[3-[(2-methylphenyl)carbamoylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is ZGORKJXUZNHSCJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-4-32-23(30)21-17(3)26-25-29(13-8-14-33-25)22(21)18-10-7-11-19(15-18)27-24(31)28-20-12-6-5-9-16(20)2/h5-7,9-12,15,22H,4,8,13-14H2,1-3H3,(H2,27,28,31)/t22-/m0/s1.
What are the key properties of ethyl (6S)-8-methyl-6-[3-[(2-methylphenyl)carbamoylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
ethyl (6S)-8-methyl-6-[3-[(2-methylphenyl)carbamoylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 464.59 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-8-methyl-6-[3-[(2-methylphenyl)carbamoylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 92947068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).