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

C26H36N4O3S — CID 4179992

IUPAC2-methylpropyl 6-[4-(cyclohexylcarbamoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2ccc(NC(=O)NC3CCCCC3)cc2)N2CCCSC2=N1
InChIInChI=1S/C26H36N4O3S/c1-17(2)16-33-24(31)22-18(3)27-26-30(14-7-15-34-26)23(22)19-10-12-21(13-11-19)29-25(32)28-20-8-5-4-6-9-20/h10-13,17,20,23H,4-9,14-16H2,1-3H3,(H2,28,29,32)
InChIKeyCROWUBUGUQIFLG-UHFFFAOYSA-N
MW484.67 g/mol
LogP5.46
Rot. Bonds6

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

2-methylpropyl 6-[4-(cyclohexylcarbamoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 4179992) has the molecular formula C26H36N4O3S and a molecular weight of 484.67 g/mol. Its IUPAC name is 2-methylpropyl 6-[4-(cyclohexylcarbamoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 6-[4-(cyclohexylcarbamoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID4179992
Molecular FormulaC26H36N4O3S
Molecular Weight484.67 g/mol
Exact Mass484.25
IUPAC Name2-methylpropyl 6-[4-(cyclohexylcarbamoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2ccc(NC(=O)NC3CCCCC3)cc2)N2CCCSC2=N1
InChIInChI=1S/C26H36N4O3S/c1-17(2)16-33-24(31)22-18(3)27-26-30(14-7-15-34-26)23(22)19-10-12-21(13-11-19)29-25(32)28-20-8-5-4-6-9-20/h10-13,17,20,23H,4-9,14-16H2,1-3H3,(H2,28,29,32)
InChIKeyCROWUBUGUQIFLG-UHFFFAOYSA-N
XLogP5.46
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.67
LogP ≤ 55.46
H-Bond Donors ≤ 52
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
ethyl (6R)-6-[3-(cyclohexylcarbamoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 92518415
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
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
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
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
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
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
ethyl 6-[4-[(2-phenoxyacetyl)amino]phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 4141938
6-[4-(hexanoylamino)phenyl]-8-methyl-N-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 3559928
(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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-[4-(cyclohexylcarbamoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The IUPAC name of 2-methylpropyl 6-[4-(cyclohexylcarbamoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 4179992) is 2-methylpropyl 6-[4-(cyclohexylcarbamoylamino)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-[4-(cyclohexylcarbamoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The canonical SMILES for 2-methylpropyl 6-[4-(cyclohexylcarbamoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate is CC1=C(C(=O)OCC(C)C)C(c2ccc(NC(=O)NC3CCCCC3)cc2)N2CCCSC2=N1.
What is the InChIKey of 2-methylpropyl 6-[4-(cyclohexylcarbamoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is CROWUBUGUQIFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O3S/c1-17(2)16-33-24(31)22-18(3)27-26-30(14-7-15-34-26)23(22)19-10-12-21(13-11-19)29-25(32)28-20-8-5-4-6-9-20/h10-13,17,20,23H,4-9,14-16H2,1-3H3,(H2,28,29,32).
What are the key properties of 2-methylpropyl 6-[4-(cyclohexylcarbamoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate?
2-methylpropyl 6-[4-(cyclohexylcarbamoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 484.67 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 6-[4-(cyclohexylcarbamoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 4179992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).