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

C26H29N3O3S — CID 5060053

IUPAC2-methylpropyl 6-(4-benzamidophenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2ccc(NC(=O)c3ccccc3)cc2)N2CCCSC2=N1
InChIInChI=1S/C26H29N3O3S/c1-17(2)16-32-25(31)22-18(3)27-26-29(14-7-15-33-26)23(22)19-10-12-21(13-11-19)28-24(30)20-8-5-4-6-9-20/h4-6,8-13,17,23H,7,14-16H2,1-3H3,(H,28,30)
InChIKeyITTNWNCCAPXNTB-UHFFFAOYSA-N
MW463.60 g/mol
LogP5.26
Rot. Bonds6

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

2-methylpropyl 6-(4-benzamidophenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 5060053) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is 2-methylpropyl 6-(4-benzamidophenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 6-(4-benzamidophenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID5060053
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Name2-methylpropyl 6-(4-benzamidophenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2ccc(NC(=O)c3ccccc3)cc2)N2CCCSC2=N1
InChIInChI=1S/C26H29N3O3S/c1-17(2)16-32-25(31)22-18(3)27-26-29(14-7-15-33-26)23(22)19-10-12-21(13-11-19)28-24(30)20-8-5-4-6-9-20/h4-6,8-13,17,23H,7,14-16H2,1-3H3,(H,28,30)
InChIKeyITTNWNCCAPXNTB-UHFFFAOYSA-N
XLogP5.26
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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 (6S)-6-[4-(3,3-dimethylbutanoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 92518380
2-methylpropyl 6-[4-(cyclohexylcarbamoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 4179992
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 6-[3-[(3-methoxybenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 4607641
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
(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-[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-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
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-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
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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-(4-benzamidophenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The IUPAC name of 2-methylpropyl 6-(4-benzamidophenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 5060053) is 2-methylpropyl 6-(4-benzamidophenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate.
What is the SMILES notation for 2-methylpropyl 6-(4-benzamidophenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The canonical SMILES for 2-methylpropyl 6-(4-benzamidophenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate is CC1=C(C(=O)OCC(C)C)C(c2ccc(NC(=O)c3ccccc3)cc2)N2CCCSC2=N1.
What is the InChIKey of 2-methylpropyl 6-(4-benzamidophenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is ITTNWNCCAPXNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-17(2)16-32-25(31)22-18(3)27-26-29(14-7-15-33-26)23(22)19-10-12-21(13-11-19)28-24(30)20-8-5-4-6-9-20/h4-6,8-13,17,23H,7,14-16H2,1-3H3,(H,28,30).
What are the key properties of 2-methylpropyl 6-(4-benzamidophenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
2-methylpropyl 6-(4-benzamidophenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 463.60 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 6-(4-benzamidophenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 5060053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).