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

C28H25BrN4O2S — CID 98166157

IUPAC(6S)-6-[4-[(4-bromobenzoyl)amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(NC(=O)c3ccc(Br)cc3)cc2)N2CCCSC2=N1
InChIInChI=1S/C28H25BrN4O2S/c1-18-24(27(35)32-22-6-3-2-4-7-22)25(33-16-5-17-36-28(33)30-18)19-10-14-23(15-11-19)31-26(34)20-8-12-21(29)13-9-20/h2-4,6-15,25H,5,16-17H2,1H3,(H,31,34)(H,32,35)/t25-/m0/s1
InChIKeyMPSLTQQOQMHKJW-VWLOTQADSA-N
MW561.51 g/mol
LogP6.46
Rot. Bonds5

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

(6S)-6-[4-[(4-bromobenzoyl)amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide (PubChem CID 98166157) has the molecular formula C28H25BrN4O2S and a molecular weight of 561.51 g/mol. Its IUPAC name is (6S)-6-[4-[(4-bromobenzoyl)amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide.

Molecular Properties

Compound Name(6S)-6-[4-[(4-bromobenzoyl)amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
PubChem CID98166157
Molecular FormulaC28H25BrN4O2S
Molecular Weight561.51 g/mol
Exact Mass560.09
IUPAC Name(6S)-6-[4-[(4-bromobenzoyl)amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(NC(=O)c3ccc(Br)cc3)cc2)N2CCCSC2=N1
InChIInChI=1S/C28H25BrN4O2S/c1-18-24(27(35)32-22-6-3-2-4-7-22)25(33-16-5-17-36-28(33)30-18)19-10-14-23(15-11-19)31-26(34)20-8-12-21(29)13-9-20/h2-4,6-15,25H,5,16-17H2,1H3,(H,31,34)(H,32,35)/t25-/m0/s1
InChIKeyMPSLTQQOQMHKJW-VWLOTQADSA-N
XLogP6.46
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.51
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
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-[4-(hexanoylamino)phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 3559928
2-methylpropyl 6-(4-benzamidophenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 5060053
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
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-[3-[(4-butylbenzoyl)amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 5048222
(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
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
6-[3-[[3,5-bis(trifluoromethyl)benzoyl]amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 5071627
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
6-[3-[(4-chlorobenzoyl)amino]phenyl]-N,8-dimethyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 42768290

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[4-[(4-bromobenzoyl)amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
The IUPAC name of (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) is (6S)-6-[4-[(4-bromobenzoyl)amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide.
What is the SMILES notation for (6S)-6-[4-[(4-bromobenzoyl)amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
The canonical SMILES for (6S)-6-[4-[(4-bromobenzoyl)amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(NC(=O)c3ccc(Br)cc3)cc2)N2CCCSC2=N1.
What is the InChIKey of (6S)-6-[4-[(4-bromobenzoyl)amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
The InChIKey is MPSLTQQOQMHKJW-VWLOTQADSA-N. The full InChI is InChI=1S/C28H25BrN4O2S/c1-18-24(27(35)32-22-6-3-2-4-7-22)25(33-16-5-17-36-28(33)30-18)19-10-14-23(15-11-19)31-26(34)20-8-12-21(29)13-9-20/h2-4,6-15,25H,5,16-17H2,1H3,(H,31,34)(H,32,35)/t25-/m0/s1.
What are the key properties of (6S)-6-[4-[(4-bromobenzoyl)amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
(6S)-6-[4-[(4-bromobenzoyl)amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide has a molecular weight of 561.51 g/mol, XLogP of 6.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[4-[(4-bromobenzoyl)amino]phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide is sourced from PubChem (CID 98166157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).