7-[(4-chloro-2-methoxy-5-methylanilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C16H16ClN3O2S — CID 47007423

IUPAC7-[(4-chloro-2-methoxy-5-methylanilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1cc(Cl)c(C)cc1NCc1cc(=O)n2c(C)csc2n1
InChIInChI=1S/C16H16ClN3O2S/c1-9-4-13(14(22-3)6-12(9)17)18-7-11-5-15(21)20-10(2)8-23-16(20)19-11/h4-6,8,18H,7H2,1-3H3
InChIKeyIMKWCFDCIMYEIC-UHFFFAOYSA-N
MW349.84 g/mol
LogP3.65
Rot. Bonds4

About 7-[(4-chloro-2-methoxy-5-methylanilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[(4-chloro-2-methoxy-5-methylanilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 47007423) has the molecular formula C16H16ClN3O2S and a molecular weight of 349.84 g/mol. Its IUPAC name is 7-[(4-chloro-2-methoxy-5-methylanilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(4-chloro-2-methoxy-5-methylanilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID47007423
Molecular FormulaC16H16ClN3O2S
Molecular Weight349.84 g/mol
Exact Mass349.07
IUPAC Name7-[(4-chloro-2-methoxy-5-methylanilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCOc1cc(Cl)c(C)cc1NCc1cc(=O)n2c(C)csc2n1
InChIInChI=1S/C16H16ClN3O2S/c1-9-4-13(14(22-3)6-12(9)17)18-7-11-5-15(21)20-10(2)8-23-16(20)19-11/h4-6,8,18H,7H2,1-3H3
InChIKeyIMKWCFDCIMYEIC-UHFFFAOYSA-N
XLogP3.65
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-[(4-chloro-2-methoxy-5-methylanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 18096639
N-cyclopropyl-4-methoxy-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]benzenesulfonamide
CID 42949719
7-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 92828475
methyl (2S,3aR,7aR)-1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124838827
4-chloro-2-methoxy-5-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 103741991
3-(4-chloro-2-methoxy-5-methylanilino)-2,2-dimethylpropanoic acid
CID 79628845
4-[(4-chloro-2,5-dimethoxyanilino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103232391
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 55926545
N-[2-[(4-chloro-2-methoxy-5-methylanilino)methyl]thiophen-3-yl]acetamide
CID 66387889
4-chloro-N-(4-chloro-2-methoxy-5-methylphenyl)-1,3-thiazol-2-amine
CID 83152214
4-chloro-2-methoxy-5-methyl-N-[(3-methyl-2-pyridinyl)methyl]aniline
CID 112649973
7-[[3-[(4-fluorophenyl)methoxy]anilino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51113615

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chloro-2-methoxy-5-methylanilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(4-chloro-2-methoxy-5-methylanilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 47007423) is 7-[(4-chloro-2-methoxy-5-methylanilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(4-chloro-2-methoxy-5-methylanilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(4-chloro-2-methoxy-5-methylanilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is COc1cc(Cl)c(C)cc1NCc1cc(=O)n2c(C)csc2n1.
What is the InChIKey of 7-[(4-chloro-2-methoxy-5-methylanilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is IMKWCFDCIMYEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2S/c1-9-4-13(14(22-3)6-12(9)17)18-7-11-5-15(21)20-10(2)8-23-16(20)19-11/h4-6,8,18H,7H2,1-3H3.
What are the key properties of 7-[(4-chloro-2-methoxy-5-methylanilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[(4-chloro-2-methoxy-5-methylanilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 349.84 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chloro-2-methoxy-5-methylanilino)methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 47007423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).