1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(3-phenylpropylamino)pyrimidin-4-yl]methanone

C21H26N4O3 — CID 109352563

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(3-phenylpropylamino)pyrimidin-4-yl]methanone
SMILESO=C(c1cc(NCCCc2ccccc2)ncn1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C21H26N4O3/c26-20(25-11-8-21(9-12-25)27-13-14-28-21)18-15-19(24-16-23-18)22-10-4-7-17-5-2-1-3-6-17/h1-3,5-6,15-16H,4,7-14H2,(H,22,23,24)
InChIKeyJEYWKNGPOAJNNL-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.50
Rot. Bonds6

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(3-phenylpropylamino)pyrimidin-4-yl]methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(3-phenylpropylamino)pyrimidin-4-yl]methanone (PubChem CID 109352563) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(3-phenylpropylamino)pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(3-phenylpropylamino)pyrimidin-4-yl]methanone
PubChem CID109352563
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(3-phenylpropylamino)pyrimidin-4-yl]methanone
SMILESO=C(c1cc(NCCCc2ccccc2)ncn1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C21H26N4O3/c26-20(25-11-8-21(9-12-25)27-13-14-28-21)18-15-19(24-16-23-18)22-10-4-7-17-5-2-1-3-6-17/h1-3,5-6,15-16H,4,7-14H2,(H,22,23,24)
InChIKeyJEYWKNGPOAJNNL-UHFFFAOYSA-N
XLogP2.50
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-(3-phenylpropylamino)-2-pyridinyl]methanone
CID 109215587
[6-(butan-2-ylamino)pyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109340625
[5-(benzylamino)-2-pyridinyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109188006
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[2-(3-methoxyphenyl)ethylamino]-4-pyridinyl]methanone
CID 109172902
1-[4-[2-(3-phenylpropylamino)pyridine-4-carbonyl]piperazin-1-yl]ethanone
CID 109169044
[6-[2-(3-chlorophenyl)ethylamino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341697
4-[5-(3-phenylpropylamino)pyrazine-2-carbonyl]piperazine-1-carbaldehyde
CID 109278771
N-(oxolan-2-ylmethyl)-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109343930
N-[2-(3-chlorophenyl)ethyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109353519
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(2-phenylethylamino)ethanone
CID 108999897
N-(4-fluorophenyl)-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109353538
4-[2-methyl-6-(3-phenylpropylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109367609

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(3-phenylpropylamino)pyrimidin-4-yl]methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(3-phenylpropylamino)pyrimidin-4-yl]methanone (CID 109352563) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(3-phenylpropylamino)pyrimidin-4-yl]methanone.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(3-phenylpropylamino)pyrimidin-4-yl]methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(3-phenylpropylamino)pyrimidin-4-yl]methanone is O=C(c1cc(NCCCc2ccccc2)ncn1)N1CCC2(CC1)OCCO2.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(3-phenylpropylamino)pyrimidin-4-yl]methanone?
The InChIKey is JEYWKNGPOAJNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c26-20(25-11-8-21(9-12-25)27-13-14-28-21)18-15-19(24-16-23-18)22-10-4-7-17-5-2-1-3-6-17/h1-3,5-6,15-16H,4,7-14H2,(H,22,23,24).
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(3-phenylpropylamino)pyrimidin-4-yl]methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(3-phenylpropylamino)pyrimidin-4-yl]methanone has a molecular weight of 382.46 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(3-phenylpropylamino)pyrimidin-4-yl]methanone is sourced from PubChem (CID 109352563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).