2-(1-methoxycyclobutyl)-1-(2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl)ethanone

C18H25N3O3 — CID 131639468

IUPAC2-(1-methoxycyclobutyl)-1-(2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl)ethanone
SMILESCOC1(CC(=O)N2CCC3(COCc4cnc(C)nc43)C2)CCC1
InChIInChI=1S/C18H25N3O3/c1-13-19-9-14-10-24-12-17(16(14)20-13)6-7-21(11-17)15(22)8-18(23-2)4-3-5-18/h9H,3-8,10-12H2,1-2H3
InChIKeyNJBCPNZYRPDRCK-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.74
Rot. Bonds3

About 2-(1-methoxycyclobutyl)-1-(2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl)ethanone

2-(1-methoxycyclobutyl)-1-(2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl)ethanone (PubChem CID 131639468) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-(1-methoxycyclobutyl)-1-(2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl)ethanone.

Molecular Properties

Compound Name2-(1-methoxycyclobutyl)-1-(2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl)ethanone
PubChem CID131639468
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name2-(1-methoxycyclobutyl)-1-(2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl)ethanone
SMILESCOC1(CC(=O)N2CCC3(COCc4cnc(C)nc43)C2)CCC1
InChIInChI=1S/C18H25N3O3/c1-13-19-9-14-10-24-12-17(16(14)20-13)6-7-21(11-17)15(22)8-18(23-2)4-3-5-18/h9H,3-8,10-12H2,1-2H3
InChIKeyNJBCPNZYRPDRCK-UHFFFAOYSA-N
XLogP1.74
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxycyclobutyl)-1-(2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl)ethanone?
The IUPAC name of 2-(1-methoxycyclobutyl)-1-(2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl)ethanone (CID 131639468) is 2-(1-methoxycyclobutyl)-1-(2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl)ethanone.
What is the SMILES notation for 2-(1-methoxycyclobutyl)-1-(2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl)ethanone?
The canonical SMILES for 2-(1-methoxycyclobutyl)-1-(2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl)ethanone is COC1(CC(=O)N2CCC3(COCc4cnc(C)nc43)C2)CCC1.
What is the InChIKey of 2-(1-methoxycyclobutyl)-1-(2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl)ethanone?
The InChIKey is NJBCPNZYRPDRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-13-19-9-14-10-24-12-17(16(14)20-13)6-7-21(11-17)15(22)8-18(23-2)4-3-5-18/h9H,3-8,10-12H2,1-2H3.
What are the key properties of 2-(1-methoxycyclobutyl)-1-(2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl)ethanone?
2-(1-methoxycyclobutyl)-1-(2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl)ethanone has a molecular weight of 331.42 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxycyclobutyl)-1-(2-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-1'-yl)ethanone is sourced from PubChem (CID 131639468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).