propan-2-yl (6S)-6-[4-(2,2-dimethylpropanoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate

C23H31N3O3S — CID 7356357

IUPACpropan-2-yl (6S)-6-[4-(2,2-dimethylpropanoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCC1=C(C(=O)OC(C)C)[C@H](c2ccc(NC(=O)C(C)(C)C)cc2)N2CCCSC2=N1
InChIInChI=1S/C23H31N3O3S/c1-14(2)29-20(27)18-15(3)24-22-26(12-7-13-30-22)19(18)16-8-10-17(11-9-16)25-21(28)23(4,5)6/h8-11,14,19H,7,12-13H2,1-6H3,(H,25,28)/t19-/m0/s1
InChIKeyWPMRJBABXXBHTG-IBGZPJMESA-N
MW429.59 g/mol
LogP4.75
Rot. Bonds4

About propan-2-yl (6S)-6-[4-(2,2-dimethylpropanoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate

propan-2-yl (6S)-6-[4-(2,2-dimethylpropanoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 7356357) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is propan-2-yl (6S)-6-[4-(2,2-dimethylpropanoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (6S)-6-[4-(2,2-dimethylpropanoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID7356357
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Namepropan-2-yl (6S)-6-[4-(2,2-dimethylpropanoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCC1=C(C(=O)OC(C)C)[C@H](c2ccc(NC(=O)C(C)(C)C)cc2)N2CCCSC2=N1
InChIInChI=1S/C23H31N3O3S/c1-14(2)29-20(27)18-15(3)24-22-26(12-7-13-30-22)19(18)16-8-10-17(11-9-16)25-21(28)23(4,5)6/h8-11,14,19H,7,12-13H2,1-6H3,(H,25,28)/t19-/m0/s1
InChIKeyWPMRJBABXXBHTG-IBGZPJMESA-N
XLogP4.75
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
2-methylpropyl 6-(4-benzamidophenyl)-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 5060053
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
2-methylpropyl 6-[4-(cyclohexylcarbamoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 4179992
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
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
methyl 6-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3600761
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
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CID 4688743
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CID 5127487
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CID 98166157

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (6S)-6-[4-(2,2-dimethylpropanoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The IUPAC name of propan-2-yl (6S)-6-[4-(2,2-dimethylpropanoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 7356357) is propan-2-yl (6S)-6-[4-(2,2-dimethylpropanoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate.
What is the SMILES notation for propan-2-yl (6S)-6-[4-(2,2-dimethylpropanoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The canonical SMILES for propan-2-yl (6S)-6-[4-(2,2-dimethylpropanoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate is CC1=C(C(=O)OC(C)C)[C@H](c2ccc(NC(=O)C(C)(C)C)cc2)N2CCCSC2=N1.
What is the InChIKey of propan-2-yl (6S)-6-[4-(2,2-dimethylpropanoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is WPMRJBABXXBHTG-IBGZPJMESA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-14(2)29-20(27)18-15(3)24-22-26(12-7-13-30-22)19(18)16-8-10-17(11-9-16)25-21(28)23(4,5)6/h8-11,14,19H,7,12-13H2,1-6H3,(H,25,28)/t19-/m0/s1.
What are the key properties of propan-2-yl (6S)-6-[4-(2,2-dimethylpropanoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
propan-2-yl (6S)-6-[4-(2,2-dimethylpropanoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 429.59 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (6S)-6-[4-(2,2-dimethylpropanoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 7356357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).