2-methylpropyl 6-[3-[(4-bromobenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate

C26H28BrN3O3S — CID 4287087

IUPAC2-methylpropyl 6-[3-[(4-bromobenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2cccc(NC(=O)c3ccc(Br)cc3)c2)N2CCCSC2=N1
InChIInChI=1S/C26H28BrN3O3S/c1-16(2)15-33-25(32)22-17(3)28-26-30(12-5-13-34-26)23(22)19-6-4-7-21(14-19)29-24(31)18-8-10-20(27)11-9-18/h4,6-11,14,16,23H,5,12-13,15H2,1-3H3,(H,29,31)
InChIKeyGIWFQKRTYASJJF-UHFFFAOYSA-N
MW542.50 g/mol
LogP6.02
Rot. Bonds6

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

2-methylpropyl 6-[3-[(4-bromobenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 4287087) has the molecular formula C26H28BrN3O3S and a molecular weight of 542.50 g/mol. Its IUPAC name is 2-methylpropyl 6-[3-[(4-bromobenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 6-[3-[(4-bromobenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID4287087
Molecular FormulaC26H28BrN3O3S
Molecular Weight542.50 g/mol
Exact Mass541.10
IUPAC Name2-methylpropyl 6-[3-[(4-bromobenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2cccc(NC(=O)c3ccc(Br)cc3)c2)N2CCCSC2=N1
InChIInChI=1S/C26H28BrN3O3S/c1-16(2)15-33-25(32)22-17(3)28-26-30(12-5-13-34-26)23(22)19-6-4-7-21(14-19)29-24(31)18-8-10-20(27)11-9-18/h4,6-11,14,16,23H,5,12-13,15H2,1-3H3,(H,29,31)
InChIKeyGIWFQKRTYASJJF-UHFFFAOYSA-N
XLogP6.02
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.50
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-methylpropyl 6-[3-[(3-methoxybenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 4607641
2-methylpropyl 6-[3-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3344285
2-methylpropyl 6-(4-benzamidophenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 5060053
ethyl 8-methyl-6-[3-(naphthalene-2-carbonylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 4111968
propan-2-yl (6S)-6-[3-[(3-fluorobenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 92518272
N,N-diethyl-6-[3-[(4-ethylbenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 4052806
(6S)-6-[4-[(4-bromobenzoyl)amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 98166157
6-[3-[(4-chlorobenzoyl)amino]phenyl]-N,8-dimethyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 42768290
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
6-[3-[(4-butylbenzoyl)amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 5048222
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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-[3-[(4-bromobenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The IUPAC name of 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) is 2-methylpropyl 6-[3-[(4-bromobenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate.
What is the SMILES notation for 2-methylpropyl 6-[3-[(4-bromobenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The canonical SMILES for 2-methylpropyl 6-[3-[(4-bromobenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate is CC1=C(C(=O)OCC(C)C)C(c2cccc(NC(=O)c3ccc(Br)cc3)c2)N2CCCSC2=N1.
What is the InChIKey of 2-methylpropyl 6-[3-[(4-bromobenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is GIWFQKRTYASJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN3O3S/c1-16(2)15-33-25(32)22-17(3)28-26-30(12-5-13-34-26)23(22)19-6-4-7-21(14-19)29-24(31)18-8-10-20(27)11-9-18/h4,6-11,14,16,23H,5,12-13,15H2,1-3H3,(H,29,31).
What are the key properties of 2-methylpropyl 6-[3-[(4-bromobenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
2-methylpropyl 6-[3-[(4-bromobenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 542.50 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 6-[3-[(4-bromobenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 4287087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).