4-(3-methylphenyl)-8-pyrimidin-4-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one

C19H22N4O3 — CID 118740875

IUPAC4-(3-methylphenyl)-8-pyrimidin-4-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
SMILESCc1cccc(N2CC3(COCCN(c4ccncn4)C3)OCC2=O)c1
InChIInChI=1S/C19H22N4O3/c1-15-3-2-4-16(9-15)23-12-19(26-10-18(23)24)11-22(7-8-25-13-19)17-5-6-20-14-21-17/h2-6,9,14H,7-8,10-13H2,1H3
InChIKeyOROOBMDZVYMLBI-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.42
Rot. Bonds2

About 4-(3-methylphenyl)-8-pyrimidin-4-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one

4-(3-methylphenyl)-8-pyrimidin-4-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one (PubChem CID 118740875) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-(3-methylphenyl)-8-pyrimidin-4-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one.

Molecular Properties

Compound Name4-(3-methylphenyl)-8-pyrimidin-4-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
PubChem CID118740875
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name4-(3-methylphenyl)-8-pyrimidin-4-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
SMILESCc1cccc(N2CC3(COCCN(c4ccncn4)C3)OCC2=O)c1
InChIInChI=1S/C19H22N4O3/c1-15-3-2-4-16(9-15)23-12-19(26-10-18(23)24)11-22(7-8-25-13-19)17-5-6-20-14-21-17/h2-6,9,14H,7-8,10-13H2,1H3
InChIKeyOROOBMDZVYMLBI-UHFFFAOYSA-N
XLogP1.42
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)-8-pyrimidin-4-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
The IUPAC name of 4-(3-methylphenyl)-8-pyrimidin-4-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one (CID 118740875) is 4-(3-methylphenyl)-8-pyrimidin-4-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one.
What is the SMILES notation for 4-(3-methylphenyl)-8-pyrimidin-4-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
The canonical SMILES for 4-(3-methylphenyl)-8-pyrimidin-4-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one is Cc1cccc(N2CC3(COCCN(c4ccncn4)C3)OCC2=O)c1.
What is the InChIKey of 4-(3-methylphenyl)-8-pyrimidin-4-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
The InChIKey is OROOBMDZVYMLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-15-3-2-4-16(9-15)23-12-19(26-10-18(23)24)11-22(7-8-25-13-19)17-5-6-20-14-21-17/h2-6,9,14H,7-8,10-13H2,1H3.
What are the key properties of 4-(3-methylphenyl)-8-pyrimidin-4-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
4-(3-methylphenyl)-8-pyrimidin-4-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one has a molecular weight of 354.41 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)-8-pyrimidin-4-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one is sourced from PubChem (CID 118740875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).