8-[6-[2-amino-5-(1-methoxypropan-2-yloxy)benzenecarboximidoyl]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one

C23H30N6O3 — CID 123885942

IUPAC8-[6-[2-amino-5-(1-methoxypropan-2-yloxy)benzenecarboximidoyl]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one
SMILES[H]/N=C(/c1cc(N2CCC3(CC2)CNC(=O)C3)ncn1)c1cc(OC(C)COC)ccc1N
InChIInChI=1S/C23H30N6O3/c1-15(12-31-2)32-16-3-4-18(24)17(9-16)22(25)19-10-20(28-14-27-19)29-7-5-23(6-8-29)11-21(30)26-13-23/h3-4,9-10,14-15,25H,5-8,11-13,24H2,1-2H3,(H,26,30)/b25-22+
InChIKeyAMUVKIPIQNYGCC-YYDJUVGSSA-N
MW438.53 g/mol
LogP2.00
Rot. Bonds7

About 8-[6-[2-amino-5-(1-methoxypropan-2-yloxy)benzenecarboximidoyl]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one

8-[6-[2-amino-5-(1-methoxypropan-2-yloxy)benzenecarboximidoyl]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one (PubChem CID 123885942) has the molecular formula C23H30N6O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is 8-[6-[2-amino-5-(1-methoxypropan-2-yloxy)benzenecarboximidoyl]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-[6-[2-amino-5-(1-methoxypropan-2-yloxy)benzenecarboximidoyl]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one
PubChem CID123885942
Molecular FormulaC23H30N6O3
Molecular Weight438.53 g/mol
Exact Mass438.24
IUPAC Name8-[6-[2-amino-5-(1-methoxypropan-2-yloxy)benzenecarboximidoyl]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one
SMILES[H]/N=C(/c1cc(N2CCC3(CC2)CNC(=O)C3)ncn1)c1cc(OC(C)COC)ccc1N
InChIInChI=1S/C23H30N6O3/c1-15(12-31-2)32-16-3-4-18(24)17(9-16)22(25)19-10-20(28-14-27-19)29-7-5-23(6-8-29)11-21(30)26-13-23/h3-4,9-10,14-15,25H,5-8,11-13,24H2,1-2H3,(H,26,30)/b25-22+
InChIKeyAMUVKIPIQNYGCC-YYDJUVGSSA-N
XLogP2.00
TPSA126.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

8-[6-[2-amino-5-(1-methoxypropan-2-yloxy)benzenecarboximidoyl]pyrimidin-4-yl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
CID 123955412
9-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 123903473
4-propan-2-yloxy-2-(6-pyrrolidin-1-ylpyrimidine-4-carboximidoyl)aniline
CID 123143355
8-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-1,8-diazaspiro[4.5]decan-2-one
CID 123391746
4-(1-methylcyclopropyl)oxy-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
CID 123709189
1-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperidin-4-ol
CID 123896610
methyl 4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 123322073
4-(2-methoxyethoxy)-2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
CID 144694466
4-(1-methylcyclopropyl)oxy-2-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)aniline
CID 123162749
(3R)-1-[6-[2-amino-5-(2-methoxyethoxy)benzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 144697096
4-(1-methylcyclopropyl)oxy-2-[6-(3-methylidene-4-propylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
CID 130414224
2-[6-(3-methylsulfonylazetidin-1-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline
CID 123922387

Frequently Asked Questions

What is the IUPAC name of 8-[6-[2-amino-5-(1-methoxypropan-2-yloxy)benzenecarboximidoyl]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 8-[6-[2-amino-5-(1-methoxypropan-2-yloxy)benzenecarboximidoyl]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one (CID 123885942) is 8-[6-[2-amino-5-(1-methoxypropan-2-yloxy)benzenecarboximidoyl]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-[6-[2-amino-5-(1-methoxypropan-2-yloxy)benzenecarboximidoyl]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-[6-[2-amino-5-(1-methoxypropan-2-yloxy)benzenecarboximidoyl]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one is [H]/N=C(/c1cc(N2CCC3(CC2)CNC(=O)C3)ncn1)c1cc(OC(C)COC)ccc1N.
What is the InChIKey of 8-[6-[2-amino-5-(1-methoxypropan-2-yloxy)benzenecarboximidoyl]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one?
The InChIKey is AMUVKIPIQNYGCC-YYDJUVGSSA-N. The full InChI is InChI=1S/C23H30N6O3/c1-15(12-31-2)32-16-3-4-18(24)17(9-16)22(25)19-10-20(28-14-27-19)29-7-5-23(6-8-29)11-21(30)26-13-23/h3-4,9-10,14-15,25H,5-8,11-13,24H2,1-2H3,(H,26,30)/b25-22+.
What are the key properties of 8-[6-[2-amino-5-(1-methoxypropan-2-yloxy)benzenecarboximidoyl]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one?
8-[6-[2-amino-5-(1-methoxypropan-2-yloxy)benzenecarboximidoyl]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one has a molecular weight of 438.53 g/mol, XLogP of 2.00, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-[2-amino-5-(1-methoxypropan-2-yloxy)benzenecarboximidoyl]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 123885942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).