6-[4-[(4-ethoxyphenyl)carbamoylamino]phenyl]-N,N-diethyl-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide

C28H35N5O3S — CID 42768299

IUPAC6-[4-[(4-ethoxyphenyl)carbamoylamino]phenyl]-N,N-diethyl-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
SMILESCCOc1ccc(NC(=O)Nc2ccc(C3C(C(=O)N(CC)CC)=C(C)N=C4SCCCN43)cc2)cc1
InChIInChI=1S/C28H35N5O3S/c1-5-32(6-2)26(34)24-19(4)29-28-33(17-8-18-37-28)25(24)20-9-11-21(12-10-20)30-27(35)31-22-13-15-23(16-14-22)36-7-3/h9-16,25H,5-8,17-18H2,1-4H3,(H2,30,31,35)
InChIKeyCRAZSEVGZCJOBY-UHFFFAOYSA-N
MW521.69 g/mol
LogP5.72
Rot. Bonds8

About 6-[4-[(4-ethoxyphenyl)carbamoylamino]phenyl]-N,N-diethyl-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide

6-[4-[(4-ethoxyphenyl)carbamoylamino]phenyl]-N,N-diethyl-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide (PubChem CID 42768299) has the molecular formula C28H35N5O3S and a molecular weight of 521.69 g/mol. Its IUPAC name is 6-[4-[(4-ethoxyphenyl)carbamoylamino]phenyl]-N,N-diethyl-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide.

Molecular Properties

Compound Name6-[4-[(4-ethoxyphenyl)carbamoylamino]phenyl]-N,N-diethyl-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
PubChem CID42768299
Molecular FormulaC28H35N5O3S
Molecular Weight521.69 g/mol
Exact Mass521.25
IUPAC Name6-[4-[(4-ethoxyphenyl)carbamoylamino]phenyl]-N,N-diethyl-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
SMILESCCOc1ccc(NC(=O)Nc2ccc(C3C(C(=O)N(CC)CC)=C(C)N=C4SCCCN43)cc2)cc1
InChIInChI=1S/C28H35N5O3S/c1-5-32(6-2)26(34)24-19(4)29-28-33(17-8-18-37-28)25(24)20-9-11-21(12-10-20)30-27(35)31-22-13-15-23(16-14-22)36-7-3/h9-16,25H,5-8,17-18H2,1-4H3,(H2,30,31,35)
InChIKeyCRAZSEVGZCJOBY-UHFFFAOYSA-N
XLogP5.72
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.69
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-[(4-butoxybenzoyl)amino]phenyl]-N,N,8-trimethyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 3254434
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 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
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
N,N-diethyl-6-[3-[(4-ethylbenzoyl)amino]phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 4052806
ethyl 6-[4-[(2-phenoxyacetyl)amino]phenyl]-8-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 4141938
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
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
ethyl (6R)-6-[3-(cyclohexylcarbamoylamino)phenyl]-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 92518415
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
N,N-diethyl-8-methyl-6-[3-(naphthalen-1-ylsulfonylamino)phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide
CID 4135725
ethyl (6S)-8-methyl-6-[3-[(2-methylphenyl)carbamoylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 92947068

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-ethoxyphenyl)carbamoylamino]phenyl]-N,N-diethyl-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
The IUPAC name of 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) is 6-[4-[(4-ethoxyphenyl)carbamoylamino]phenyl]-N,N-diethyl-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide.
What is the SMILES notation for 6-[4-[(4-ethoxyphenyl)carbamoylamino]phenyl]-N,N-diethyl-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
The canonical SMILES for 6-[4-[(4-ethoxyphenyl)carbamoylamino]phenyl]-N,N-diethyl-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide is CCOc1ccc(NC(=O)Nc2ccc(C3C(C(=O)N(CC)CC)=C(C)N=C4SCCCN43)cc2)cc1.
What is the InChIKey of 6-[4-[(4-ethoxyphenyl)carbamoylamino]phenyl]-N,N-diethyl-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
The InChIKey is CRAZSEVGZCJOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3S/c1-5-32(6-2)26(34)24-19(4)29-28-33(17-8-18-37-28)25(24)20-9-11-21(12-10-20)30-27(35)31-22-13-15-23(16-14-22)36-7-3/h9-16,25H,5-8,17-18H2,1-4H3,(H2,30,31,35).
What are the key properties of 6-[4-[(4-ethoxyphenyl)carbamoylamino]phenyl]-N,N-diethyl-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide?
6-[4-[(4-ethoxyphenyl)carbamoylamino]phenyl]-N,N-diethyl-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide has a molecular weight of 521.69 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(4-ethoxyphenyl)carbamoylamino]phenyl]-N,N-diethyl-8-methyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxamide is sourced from PubChem (CID 42768299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).