6-methoxy-1'-[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one

C21H23N3O5S — CID 136782689

IUPAC6-methoxy-1'-[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3cc(=O)[nH]c(CSC)n3)CC1)O2
InChIInChI=1S/C21H23N3O5S/c1-28-13-3-4-17-14(9-13)16(25)11-21(29-17)5-7-24(8-6-21)20(27)15-10-19(26)23-18(22-15)12-30-2/h3-4,9-10H,5-8,11-12H2,1-2H3,(H,22,23,26)
InChIKeyIZJIMYPAYRBOHV-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.28
Rot. Bonds4

About 6-methoxy-1'-[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one

6-methoxy-1'-[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 136782689) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is 6-methoxy-1'-[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6-methoxy-1'-[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID136782689
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name6-methoxy-1'-[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3cc(=O)[nH]c(CSC)n3)CC1)O2
InChIInChI=1S/C21H23N3O5S/c1-28-13-3-4-17-14(9-13)16(25)11-21(29-17)5-7-24(8-6-21)20(27)15-10-19(26)23-18(22-15)12-30-2/h3-4,9-10H,5-8,11-12H2,1-2H3,(H,22,23,26)
InChIKeyIZJIMYPAYRBOHV-UHFFFAOYSA-N
XLogP2.28
TPSA101.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-methoxy-1'-[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one with MolForge

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Related Compounds

1'-[2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carbonyl]-5,7-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 136782602
6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid
CID 67468525
[4-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)phenyl] acetate
CID 108735604
6-methoxy-1'-(3-methylbutanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758735
6-methoxy-1'-(thiophene-2-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735730
1'-[2-(4-bromophenyl)acetyl]-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735714
1'-(2,5-difluorobenzoyl)-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735739
6-methoxy-1'-(2,2,2-trifluoroacetyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108768625
6-methoxy-1'-(2-phenoxyacetyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 44770200
6-methoxyspiro[3H-chromene-2,3'-azetidine]-4-one
CID 121207107
methyl 6-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)pyridazine-3-carboxylate
CID 108774813
6-methoxy-1'-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108746381

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1'-[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 6-methoxy-1'-[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one (CID 136782689) is 6-methoxy-1'-[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 6-methoxy-1'-[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 6-methoxy-1'-[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one is COc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3cc(=O)[nH]c(CSC)n3)CC1)O2.
What is the InChIKey of 6-methoxy-1'-[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is IZJIMYPAYRBOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-28-13-3-4-17-14(9-13)16(25)11-21(29-17)5-7-24(8-6-21)20(27)15-10-19(26)23-18(22-15)12-30-2/h3-4,9-10H,5-8,11-12H2,1-2H3,(H,22,23,26).
What are the key properties of 6-methoxy-1'-[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
6-methoxy-1'-[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 429.50 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1'-[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 136782689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).