3-pyrimidin-5-yl-1-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]propan-1-one

C18H24N6O3 — CID 131688667

IUPAC3-pyrimidin-5-yl-1-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]propan-1-one
SMILESO=C(CCc1cncnc1)N1CCOCC2(CC(Cn3cnnc3)CO2)C1
InChIInChI=1S/C18H24N6O3/c25-17(2-1-15-6-19-12-20-7-15)24-3-4-26-11-18(10-24)5-16(9-27-18)8-23-13-21-22-14-23/h6-7,12-14,16H,1-5,8-11H2
InChIKeyXDWCABQLAGHYLH-UHFFFAOYSA-N
MW372.43 g/mol
LogP0.34
Rot. Bonds5

About 3-pyrimidin-5-yl-1-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]propan-1-one

3-pyrimidin-5-yl-1-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]propan-1-one (PubChem CID 131688667) has the molecular formula C18H24N6O3 and a molecular weight of 372.43 g/mol. Its IUPAC name is 3-pyrimidin-5-yl-1-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]propan-1-one.

Molecular Properties

Compound Name3-pyrimidin-5-yl-1-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]propan-1-one
PubChem CID131688667
Molecular FormulaC18H24N6O3
Molecular Weight372.43 g/mol
Exact Mass372.19
IUPAC Name3-pyrimidin-5-yl-1-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]propan-1-one
SMILESO=C(CCc1cncnc1)N1CCOCC2(CC(Cn3cnnc3)CO2)C1
InChIInChI=1S/C18H24N6O3/c25-17(2-1-15-6-19-12-20-7-15)24-3-4-26-11-18(10-24)5-16(9-27-18)8-23-13-21-22-14-23/h6-7,12-14,16H,1-5,8-11H2
InChIKeyXDWCABQLAGHYLH-UHFFFAOYSA-N
XLogP0.34
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-pyrimidin-5-yl-1-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]propan-1-one with MolForge

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Related Compounds

1H-pyrrol-3-yl-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 131685379
(2-methylfuran-3-yl)-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 131642931
(1-fluorocyclopropyl)-[3-(imidazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 131684175
7-[(4-fluorophenyl)methyl]-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 131645137
7-[(4-methoxyphenyl)methyl]-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 155841234
1-[3-(2-methoxyethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-pyridin-3-ylpropan-1-one
CID 134073965
1-[8-(6-methylpyridazin-3-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-3-pyrimidin-5-ylpropan-1-one
CID 131682087
1-(1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)-3-pyridin-3-ylpropan-1-one
CID 56884581
1-[3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-pyridin-3-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155856122
1-(3,8-dioxa-11-azaspiro[5.6]dodecan-11-yl)-3-pyridin-4-ylpropan-1-one
CID 75503965
8-(2-cyclopropylacetyl)-4-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 134077563
1-[3-(imidazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane-7-carbonyl]cyclopentane-1-carbonitrile;2,2,2-trifluoroacetic acid
CID 155869678

Frequently Asked Questions

What is the IUPAC name of 3-pyrimidin-5-yl-1-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]propan-1-one?
The IUPAC name of 3-pyrimidin-5-yl-1-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]propan-1-one (CID 131688667) is 3-pyrimidin-5-yl-1-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]propan-1-one.
What is the SMILES notation for 3-pyrimidin-5-yl-1-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]propan-1-one?
The canonical SMILES for 3-pyrimidin-5-yl-1-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]propan-1-one is O=C(CCc1cncnc1)N1CCOCC2(CC(Cn3cnnc3)CO2)C1.
What is the InChIKey of 3-pyrimidin-5-yl-1-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]propan-1-one?
The InChIKey is XDWCABQLAGHYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O3/c25-17(2-1-15-6-19-12-20-7-15)24-3-4-26-11-18(10-24)5-16(9-27-18)8-23-13-21-22-14-23/h6-7,12-14,16H,1-5,8-11H2.
What are the key properties of 3-pyrimidin-5-yl-1-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]propan-1-one?
3-pyrimidin-5-yl-1-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]propan-1-one has a molecular weight of 372.43 g/mol, XLogP of 0.34, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrimidin-5-yl-1-[3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]propan-1-one is sourced from PubChem (CID 131688667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).