8-(6-methyl-2-pyridinyl)-4-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one

C18H21N5O3 — CID 118740701

IUPAC8-(6-methyl-2-pyridinyl)-4-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
SMILESCc1cccc(N2CCOCC3(C2)CN(c2cncnc2)C(=O)CO3)n1
InChIInChI=1S/C18H21N5O3/c1-14-3-2-4-16(21-14)22-5-6-25-12-18(10-22)11-23(17(24)9-26-18)15-7-19-13-20-8-15/h2-4,7-8,13H,5-6,9-12H2,1H3
InChIKeyHHYFSQOHJPEDBA-UHFFFAOYSA-N
MW355.40 g/mol
LogP0.82
Rot. Bonds2

About 8-(6-methyl-2-pyridinyl)-4-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one

8-(6-methyl-2-pyridinyl)-4-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one (PubChem CID 118740701) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 8-(6-methyl-2-pyridinyl)-4-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one.

Molecular Properties

Compound Name8-(6-methyl-2-pyridinyl)-4-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
PubChem CID118740701
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name8-(6-methyl-2-pyridinyl)-4-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
SMILESCc1cccc(N2CCOCC3(C2)CN(c2cncnc2)C(=O)CO3)n1
InChIInChI=1S/C18H21N5O3/c1-14-3-2-4-16(21-14)22-5-6-25-12-18(10-22)11-23(17(24)9-26-18)15-7-19-13-20-8-15/h2-4,7-8,13H,5-6,9-12H2,1H3
InChIKeyHHYFSQOHJPEDBA-UHFFFAOYSA-N
XLogP0.82
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(6-methyl-2-pyridinyl)-4-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
The IUPAC name of 8-(6-methyl-2-pyridinyl)-4-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one (CID 118740701) is 8-(6-methyl-2-pyridinyl)-4-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one.
What is the SMILES notation for 8-(6-methyl-2-pyridinyl)-4-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
The canonical SMILES for 8-(6-methyl-2-pyridinyl)-4-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one is Cc1cccc(N2CCOCC3(C2)CN(c2cncnc2)C(=O)CO3)n1.
What is the InChIKey of 8-(6-methyl-2-pyridinyl)-4-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
The InChIKey is HHYFSQOHJPEDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-14-3-2-4-16(21-14)22-5-6-25-12-18(10-22)11-23(17(24)9-26-18)15-7-19-13-20-8-15/h2-4,7-8,13H,5-6,9-12H2,1H3.
What are the key properties of 8-(6-methyl-2-pyridinyl)-4-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
8-(6-methyl-2-pyridinyl)-4-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one has a molecular weight of 355.40 g/mol, XLogP of 0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-methyl-2-pyridinyl)-4-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one is sourced from PubChem (CID 118740701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).