3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(2-methylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)butan-1-one

C20H28N6O2 — CID 110213856

IUPAC3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(2-methylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)butan-1-one
SMILESCc1ncc2c(n1)C1(CCN(C(=O)CC(C)n3nc(C)nc3C)CC1)OCC2
InChIInChI=1S/C20H28N6O2/c1-13(26-16(4)22-15(3)24-26)11-18(27)25-8-6-20(7-9-25)19-17(5-10-28-20)12-21-14(2)23-19/h12-13H,5-11H2,1-4H3
InChIKeyDOILSHXEISCFEV-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.04
Rot. Bonds3

About 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(2-methylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)butan-1-one

3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(2-methylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)butan-1-one (PubChem CID 110213856) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(2-methylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)butan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(2-methylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)butan-1-one
PubChem CID110213856
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(2-methylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)butan-1-one
SMILESCc1ncc2c(n1)C1(CCN(C(=O)CC(C)n3nc(C)nc3C)CC1)OCC2
InChIInChI=1S/C20H28N6O2/c1-13(26-16(4)22-15(3)24-26)11-18(27)25-8-6-20(7-9-25)19-17(5-10-28-20)12-21-14(2)23-19/h12-13H,5-11H2,1-4H3
InChIKeyDOILSHXEISCFEV-UHFFFAOYSA-N
XLogP2.04
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(3-aminopropyl)-3-pyridinyl]-(2-methylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)methanone
CID 176501193
N-[3-(2-methylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-carbonyl)phenyl]acetamide
CID 176502875
3-[2-[2-(dimethylamino)spiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl]-2-oxoethyl]-1-methylimidazolidine-2,4-dione
CID 176502050
3-(2-methylpyrazol-3-yl)-1-(2-phenylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)propan-1-one
CID 176503659
[2-(dimethylamino)spiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl]-(4-propan-2-yl-1,3-thiazol-2-yl)methanone
CID 176501264
1-(2-aminospiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)-2-(3-methoxyphenyl)sulfanylethanone
CID 176505685
1-[2-(dimethylamino)spiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl]-2-(2H-indazol-3-yl)ethanone
CID 176506350
(2-ethyl-4-methyl-1,3-thiazol-5-yl)-(2-phenylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)methanone
CID 176501187
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
1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-2-morpholin-4-ylethanone
CID 163312732
1,6-dimethyl-3-(2-phenylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-carbonyl)pyridin-2-one
CID 176502375
(3S)-1-[4-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-1-one
CID 92599511

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(2-methylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)butan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(2-methylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)butan-1-one (CID 110213856) is 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(2-methylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)butan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(2-methylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)butan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(2-methylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)butan-1-one is Cc1ncc2c(n1)C1(CCN(C(=O)CC(C)n3nc(C)nc3C)CC1)OCC2.
What is the InChIKey of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(2-methylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)butan-1-one?
The InChIKey is DOILSHXEISCFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-13(26-16(4)22-15(3)24-26)11-18(27)25-8-6-20(7-9-25)19-17(5-10-28-20)12-21-14(2)23-19/h12-13H,5-11H2,1-4H3.
What are the key properties of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(2-methylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)butan-1-one?
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(2-methylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)butan-1-one has a molecular weight of 384.48 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(2-methylspiro[5,6-dihydropyrano[3,4-d]pyrimidine-8,4'-piperidine]-1'-yl)butan-1-one is sourced from PubChem (CID 110213856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).