3-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one

C22H25N3O3S — CID 46522984

IUPAC3-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3ncn(CCC(=O)N4CC(C)OC(C)C4)c(=O)c23)cc1
InChIInChI=1S/C22H25N3O3S/c1-14-4-6-17(7-5-14)18-12-29-21-20(18)22(27)24(13-23-21)9-8-19(26)25-10-15(2)28-16(3)11-25/h4-7,12-13,15-16H,8-11H2,1-3H3
InChIKeyATUZGQYDDXPBHF-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.46
Rot. Bonds4

About 3-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one

3-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 46522984) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 3-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID46522984
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name3-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3ncn(CCC(=O)N4CC(C)OC(C)C4)c(=O)c23)cc1
InChIInChI=1S/C22H25N3O3S/c1-14-4-6-17(7-5-14)18-12-29-21-20(18)22(27)24(13-23-21)9-8-19(26)25-10-15(2)28-16(3)11-25/h4-7,12-13,15-16H,8-11H2,1-3H3
InChIKeyATUZGQYDDXPBHF-UHFFFAOYSA-N
XLogP3.46
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 60587488
3-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 134016515
5-(4-methylphenyl)-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 46662088
ethyl 1-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]piperidine-4-carboxylate
CID 27555421
3-[3-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 166195619
N-methyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 51274519
ethyl 1-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]piperidine-3-carboxylate
CID 42925892
3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 27007635
5-(4-methylphenyl)-3-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 25398524
N-cycloheptyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 27646902
N-ethyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 17452209
5-(4-methylphenyl)-3-propylthieno[2,3-d]pyrimidin-4-one
CID 709146

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one (CID 46522984) is 3-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2csc3ncn(CCC(=O)N4CC(C)OC(C)C4)c(=O)c23)cc1.
What is the InChIKey of 3-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ATUZGQYDDXPBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-14-4-6-17(7-5-14)18-12-29-21-20(18)22(27)24(13-23-21)9-8-19(26)25-10-15(2)28-16(3)11-25/h4-7,12-13,15-16H,8-11H2,1-3H3.
What are the key properties of 3-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
3-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 411.53 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46522984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).