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

C25H28N4O3S — CID 3600761

IUPACmethyl 6-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCOC(=O)C1=C(C)N=C2SCCCN2C1c1ccc(NC(=O)Nc2c(C)cccc2C)cc1
InChIInChI=1S/C25H28N4O3S/c1-15-7-5-8-16(2)21(15)28-24(31)27-19-11-9-18(10-12-19)22-20(23(30)32-4)17(3)26-25-29(22)13-6-14-33-25/h5,7-12,22H,6,13-14H2,1-4H3,(H2,27,28,31)
InChIKeyIZSXFUKXKAERLN-UHFFFAOYSA-N
MW464.59 g/mol
LogP5.24
Rot. Bonds4

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

methyl 6-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 3600761) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is methyl 6-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID3600761
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Namemethyl 6-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCOC(=O)C1=C(C)N=C2SCCCN2C1c1ccc(NC(=O)Nc2c(C)cccc2C)cc1
InChIInChI=1S/C25H28N4O3S/c1-15-7-5-8-16(2)21(15)28-24(31)27-19-11-9-18(10-12-19)22-20(23(30)32-4)17(3)26-25-29(22)13-6-14-33-25/h5,7-12,22H,6,13-14H2,1-4H3,(H2,27,28,31)
InChIKeyIZSXFUKXKAERLN-UHFFFAOYSA-N
XLogP5.24
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

8-methyl-6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 4688743
2-methoxyethyl 8-methyl-6-[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3591754
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
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
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
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
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
2-methylpropyl 6-[4-(cyclohexylcarbamoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 4179992
6-[4-[(4-ethoxyphenyl)carbamoylamino]phenyl]-N,N-diethyl-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 42768299
propan-2-yl (6S)-6-[4-(2,2-dimethylpropanoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 7356357
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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The IUPAC name of 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) is methyl 6-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate.
What is the SMILES notation for methyl 6-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The canonical SMILES for methyl 6-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate is COC(=O)C1=C(C)N=C2SCCCN2C1c1ccc(NC(=O)Nc2c(C)cccc2C)cc1.
What is the InChIKey of methyl 6-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is IZSXFUKXKAERLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-15-7-5-8-16(2)21(15)28-24(31)27-19-11-9-18(10-12-19)22-20(23(30)32-4)17(3)26-25-29(22)13-6-14-33-25/h5,7-12,22H,6,13-14H2,1-4H3,(H2,27,28,31).
What are the key properties of methyl 6-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
methyl 6-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 464.59 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 3600761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).