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

C27H31N3O4S — CID 4607641

IUPAC2-methylpropyl 6-[3-[(3-methoxybenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCOc1cccc(C(=O)Nc2cccc(C3C(C(=O)OCC(C)C)=C(C)N=C4SCCCN43)c2)c1
InChIInChI=1S/C27H31N3O4S/c1-17(2)16-34-26(32)23-18(3)28-27-30(12-7-13-35-27)24(23)19-8-5-10-21(14-19)29-25(31)20-9-6-11-22(15-20)33-4/h5-6,8-11,14-15,17,24H,7,12-13,16H2,1-4H3,(H,29,31)
InChIKeyRKDFIBMNLVZCSL-UHFFFAOYSA-N
MW493.63 g/mol
LogP5.27
Rot. Bonds7

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

2-methylpropyl 6-[3-[(3-methoxybenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 4607641) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is 2-methylpropyl 6-[3-[(3-methoxybenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 6-[3-[(3-methoxybenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID4607641
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC Name2-methylpropyl 6-[3-[(3-methoxybenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCOc1cccc(C(=O)Nc2cccc(C3C(C(=O)OCC(C)C)=C(C)N=C4SCCCN43)c2)c1
InChIInChI=1S/C27H31N3O4S/c1-17(2)16-34-26(32)23-18(3)28-27-30(12-7-13-35-27)24(23)19-8-5-10-21(14-19)29-25(31)20-9-6-11-22(15-20)33-4/h5-6,8-11,14-15,17,24H,7,12-13,16H2,1-4H3,(H,29,31)
InChIKeyRKDFIBMNLVZCSL-UHFFFAOYSA-N
XLogP5.27
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
6-[3-[(3-fluorobenzoyl)amino]phenyl]-N-(2-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 4066283
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
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
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
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-[(4-methoxyphenyl)sulfonylamino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 5226566

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-[3-[(3-methoxybenzoyl)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-[(3-methoxybenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 4607641) is 2-methylpropyl 6-[3-[(3-methoxybenzoyl)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-[(3-methoxybenzoyl)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-[(3-methoxybenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate is COc1cccc(C(=O)Nc2cccc(C3C(C(=O)OCC(C)C)=C(C)N=C4SCCCN43)c2)c1.
What is the InChIKey of 2-methylpropyl 6-[3-[(3-methoxybenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is RKDFIBMNLVZCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-17(2)16-34-26(32)23-18(3)28-27-30(12-7-13-35-27)24(23)19-8-5-10-21(14-19)29-25(31)20-9-6-11-22(15-20)33-4/h5-6,8-11,14-15,17,24H,7,12-13,16H2,1-4H3,(H,29,31).
What are the key properties of 2-methylpropyl 6-[3-[(3-methoxybenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
2-methylpropyl 6-[3-[(3-methoxybenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 493.63 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 6-[3-[(3-methoxybenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 4607641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).