6-[4-[(2-chlorobenzoyl)amino]phenyl]-N-(2,4-dimethylphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide

C30H29ClN4O2S — CID 42771824

IUPAC6-[4-[(2-chlorobenzoyl)amino]phenyl]-N-(2,4-dimethylphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccc(NC(=O)c3ccccc3Cl)cc2)N2CCCSC2=N1
InChIInChI=1S/C30H29ClN4O2S/c1-18-9-14-25(19(2)17-18)34-29(37)26-20(3)32-30-35(15-6-16-38-30)27(26)21-10-12-22(13-11-21)33-28(36)23-7-4-5-8-24(23)31/h4-5,7-14,17,27H,6,15-16H2,1-3H3,(H,33,36)(H,34,37)
InChIKeyUJMUTGHKPCIQNZ-UHFFFAOYSA-N
MW545.11 g/mol
LogP6.97
Rot. Bonds5

About 6-[4-[(2-chlorobenzoyl)amino]phenyl]-N-(2,4-dimethylphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide

6-[4-[(2-chlorobenzoyl)amino]phenyl]-N-(2,4-dimethylphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide (PubChem CID 42771824) has the molecular formula C30H29ClN4O2S and a molecular weight of 545.11 g/mol. Its IUPAC name is 6-[4-[(2-chlorobenzoyl)amino]phenyl]-N-(2,4-dimethylphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide.

Molecular Properties

Compound Name6-[4-[(2-chlorobenzoyl)amino]phenyl]-N-(2,4-dimethylphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
PubChem CID42771824
Molecular FormulaC30H29ClN4O2S
Molecular Weight545.11 g/mol
Exact Mass544.17
IUPAC Name6-[4-[(2-chlorobenzoyl)amino]phenyl]-N-(2,4-dimethylphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccc(NC(=O)c3ccccc3Cl)cc2)N2CCCSC2=N1
InChIInChI=1S/C30H29ClN4O2S/c1-18-9-14-25(19(2)17-18)34-29(37)26-20(3)32-30-35(15-6-16-38-30)27(26)21-10-12-22(13-11-21)33-28(36)23-7-4-5-8-24(23)31/h4-5,7-14,17,27H,6,15-16H2,1-3H3,(H,33,36)(H,34,37)
InChIKeyUJMUTGHKPCIQNZ-UHFFFAOYSA-N
XLogP6.97
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.11
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-dimethylphenyl)-8-methyl-6-[4-(naphthalene-1-carbonylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 4659741
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
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-[4-[(2-methoxyacetyl)amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 5127487
6-[3-[(2-methoxybenzoyl)amino]phenyl]-N-(4-methoxyphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
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6-[4-(hexanoylamino)phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 3559928
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
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
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
(6R)-6-[4-[[(2R)-2-ethylhexanoyl]amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 93107893
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CID 4196547
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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2-chlorobenzoyl)amino]phenyl]-N-(2,4-dimethylphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
The IUPAC name of 6-[4-[(2-chlorobenzoyl)amino]phenyl]-N-(2,4-dimethylphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide (CID 42771824) is 6-[4-[(2-chlorobenzoyl)amino]phenyl]-N-(2,4-dimethylphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide.
What is the SMILES notation for 6-[4-[(2-chlorobenzoyl)amino]phenyl]-N-(2,4-dimethylphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
The canonical SMILES for 6-[4-[(2-chlorobenzoyl)amino]phenyl]-N-(2,4-dimethylphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide is CC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccc(NC(=O)c3ccccc3Cl)cc2)N2CCCSC2=N1.
What is the InChIKey of 6-[4-[(2-chlorobenzoyl)amino]phenyl]-N-(2,4-dimethylphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
The InChIKey is UJMUTGHKPCIQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN4O2S/c1-18-9-14-25(19(2)17-18)34-29(37)26-20(3)32-30-35(15-6-16-38-30)27(26)21-10-12-22(13-11-21)33-28(36)23-7-4-5-8-24(23)31/h4-5,7-14,17,27H,6,15-16H2,1-3H3,(H,33,36)(H,34,37).
What are the key properties of 6-[4-[(2-chlorobenzoyl)amino]phenyl]-N-(2,4-dimethylphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
6-[4-[(2-chlorobenzoyl)amino]phenyl]-N-(2,4-dimethylphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide has a molecular weight of 545.11 g/mol, XLogP of 6.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2-chlorobenzoyl)amino]phenyl]-N-(2,4-dimethylphenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide is sourced from PubChem (CID 42771824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).