ethyl 2-[[4-[(6R)-8-methyl-7-(phenylcarbamoyl)-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazin-6-yl]phenyl]carbamoylamino]acetate

C26H29N5O4S — CID 93107906

IUPACethyl 2-[[4-[(6R)-8-methyl-7-(phenylcarbamoyl)-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazin-6-yl]phenyl]carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)Nc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=C3SCCCN32)cc1
InChIInChI=1S/C26H29N5O4S/c1-3-35-21(32)16-27-25(34)30-20-12-10-18(11-13-20)23-22(24(33)29-19-8-5-4-6-9-19)17(2)28-26-31(23)14-7-15-36-26/h4-6,8-13,23H,3,7,14-16H2,1-2H3,(H,29,33)(H2,27,30,34)/t23-/m1/s1
InChIKeyIJHAMBPZNYCXML-HSZRJFAPSA-N
MW507.62 g/mol
LogP4.13
Rot. Bonds7

About ethyl 2-[[4-[(6R)-8-methyl-7-(phenylcarbamoyl)-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazin-6-yl]phenyl]carbamoylamino]acetate

ethyl 2-[[4-[(6R)-8-methyl-7-(phenylcarbamoyl)-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazin-6-yl]phenyl]carbamoylamino]acetate (PubChem CID 93107906) has the molecular formula C26H29N5O4S and a molecular weight of 507.62 g/mol. Its IUPAC name is ethyl 2-[[4-[(6R)-8-methyl-7-(phenylcarbamoyl)-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazin-6-yl]phenyl]carbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[(6R)-8-methyl-7-(phenylcarbamoyl)-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazin-6-yl]phenyl]carbamoylamino]acetate
PubChem CID93107906
Molecular FormulaC26H29N5O4S
Molecular Weight507.62 g/mol
Exact Mass507.19
IUPAC Nameethyl 2-[[4-[(6R)-8-methyl-7-(phenylcarbamoyl)-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazin-6-yl]phenyl]carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)Nc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=C3SCCCN32)cc1
InChIInChI=1S/C26H29N5O4S/c1-3-35-21(32)16-27-25(34)30-20-12-10-18(11-13-20)23-22(24(33)29-19-8-5-4-6-9-19)17(2)28-26-31(23)14-7-15-36-26/h4-6,8-13,23H,3,7,14-16H2,1-2H3,(H,29,33)(H2,27,30,34)/t23-/m1/s1
InChIKeyIJHAMBPZNYCXML-HSZRJFAPSA-N
XLogP4.13
TPSA112.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[4-[(6R)-8-methyl-7-(phenylcarbamoyl)-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazin-6-yl]phenyl]carbamoylamino]acetate with MolForge

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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
(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
(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
ethyl (6R)-8-methyl-6-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 93045876
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
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
2-methylpropyl 6-(4-benzamidophenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 5060053
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
6-[4-[(4-ethoxyphenyl)carbamoylamino]phenyl]-N,N-diethyl-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 42768299
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(6R)-8-methyl-7-(phenylcarbamoyl)-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazin-6-yl]phenyl]carbamoylamino]acetate?
The IUPAC name of 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) is ethyl 2-[[4-[(6R)-8-methyl-7-(phenylcarbamoyl)-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazin-6-yl]phenyl]carbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[[4-[(6R)-8-methyl-7-(phenylcarbamoyl)-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazin-6-yl]phenyl]carbamoylamino]acetate?
The canonical SMILES for ethyl 2-[[4-[(6R)-8-methyl-7-(phenylcarbamoyl)-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazin-6-yl]phenyl]carbamoylamino]acetate is CCOC(=O)CNC(=O)Nc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=C3SCCCN32)cc1.
What is the InChIKey of ethyl 2-[[4-[(6R)-8-methyl-7-(phenylcarbamoyl)-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazin-6-yl]phenyl]carbamoylamino]acetate?
The InChIKey is IJHAMBPZNYCXML-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H29N5O4S/c1-3-35-21(32)16-27-25(34)30-20-12-10-18(11-13-20)23-22(24(33)29-19-8-5-4-6-9-19)17(2)28-26-31(23)14-7-15-36-26/h4-6,8-13,23H,3,7,14-16H2,1-2H3,(H,29,33)(H2,27,30,34)/t23-/m1/s1.
What are the key properties of ethyl 2-[[4-[(6R)-8-methyl-7-(phenylcarbamoyl)-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazin-6-yl]phenyl]carbamoylamino]acetate?
ethyl 2-[[4-[(6R)-8-methyl-7-(phenylcarbamoyl)-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazin-6-yl]phenyl]carbamoylamino]acetate has a molecular weight of 507.62 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(6R)-8-methyl-7-(phenylcarbamoyl)-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazin-6-yl]phenyl]carbamoylamino]acetate is sourced from PubChem (CID 93107906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).