1-(2-aminospiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)-2-(3-methoxyphenyl)sulfanylethanone

C20H24N4O3S — CID 176505685

IUPAC1-(2-aminospiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)-2-(3-methoxyphenyl)sulfanylethanone
SMILESCOc1cccc(SCC(=O)N2CCC3(CC2)OCCc2cnc(N)nc23)c1
InChIInChI=1S/C20H24N4O3S/c1-26-15-3-2-4-16(11-15)28-13-17(25)24-8-6-20(7-9-24)18-14(5-10-27-20)12-22-19(21)23-18/h2-4,11-12H,5-10,13H2,1H3,(H2,21,22,23)
InChIKeyNYTZFWOWLZGVHC-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.25
Rot. Bonds4

About 1-(2-aminospiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)-2-(3-methoxyphenyl)sulfanylethanone

1-(2-aminospiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)-2-(3-methoxyphenyl)sulfanylethanone (PubChem CID 176505685) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 1-(2-aminospiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)-2-(3-methoxyphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-(2-aminospiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)-2-(3-methoxyphenyl)sulfanylethanone
PubChem CID176505685
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name1-(2-aminospiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)-2-(3-methoxyphenyl)sulfanylethanone
SMILESCOc1cccc(SCC(=O)N2CCC3(CC2)OCCc2cnc(N)nc23)c1
InChIInChI=1S/C20H24N4O3S/c1-26-15-3-2-4-16(11-15)28-13-17(25)24-8-6-20(7-9-24)18-14(5-10-27-20)12-22-19(21)23-18/h2-4,11-12H,5-10,13H2,1H3,(H2,21,22,23)
InChIKeyNYTZFWOWLZGVHC-UHFFFAOYSA-N
XLogP2.25
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-aminospiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)-2-pyridin-3-yl-2-pyrrolidin-1-ylethanone
CID 176501629
1-(2-aminospiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)-3-(1H-indol-3-yl)propan-1-one
CID 176503825
(2-amino-4-phenylpyrimidin-5-yl)-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 163316767
1'-[2-(3-methoxyphenyl)sulfanylacetyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 59862913
2-(dimethylamino)-N-(4-methoxy-2-methylphenyl)spiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-carboxamide
CID 176506405
2-(3-methoxyphenyl)sulfanyl-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone
CID 131909461
1-[2-(3-methoxyphenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 39044812
(3aS,7aS)-2-[2-(3-methoxyphenyl)sulfanylacetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627714
1-(azepan-1-yl)-4-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butane-1,4-dione
CID 135114400
(3aS,6aR)-2-[2-(3-methoxyphenyl)sulfanylacetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683913
2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 866855
3-(benzenesulfonyl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one
CID 163311531

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminospiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)-2-(3-methoxyphenyl)sulfanylethanone?
The IUPAC name of 1-(2-aminospiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)-2-(3-methoxyphenyl)sulfanylethanone (CID 176505685) is 1-(2-aminospiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)-2-(3-methoxyphenyl)sulfanylethanone.
What is the SMILES notation for 1-(2-aminospiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)-2-(3-methoxyphenyl)sulfanylethanone?
The canonical SMILES for 1-(2-aminospiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)-2-(3-methoxyphenyl)sulfanylethanone is COc1cccc(SCC(=O)N2CCC3(CC2)OCCc2cnc(N)nc23)c1.
What is the InChIKey of 1-(2-aminospiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)-2-(3-methoxyphenyl)sulfanylethanone?
The InChIKey is NYTZFWOWLZGVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-26-15-3-2-4-16(11-15)28-13-17(25)24-8-6-20(7-9-24)18-14(5-10-27-20)12-22-19(21)23-18/h2-4,11-12H,5-10,13H2,1H3,(H2,21,22,23).
What are the key properties of 1-(2-aminospiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)-2-(3-methoxyphenyl)sulfanylethanone?
1-(2-aminospiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)-2-(3-methoxyphenyl)sulfanylethanone has a molecular weight of 400.50 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminospiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)-2-(3-methoxyphenyl)sulfanylethanone is sourced from PubChem (CID 176505685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).