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

C24H32N6O3 — CID 123955412

IUPAC8-[6-[2-amino-5-(1-methoxypropan-2-yloxy)benzenecarboximidoyl]pyrimidin-4-yl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
SMILES[H]/N=C(/c1cc(N2CCC3(CC2)CC(=O)N(C)C3)ncn1)c1cc(OC(C)COC)ccc1N
InChIInChI=1S/C24H32N6O3/c1-16(13-32-3)33-17-4-5-19(25)18(10-17)23(26)20-11-21(28-15-27-20)30-8-6-24(7-9-30)12-22(31)29(2)14-24/h4-5,10-11,15-16,26H,6-9,12-14,25H2,1-3H3/b26-23+
InChIKeyKXWOBPFOAZEVJJ-WNAAXNPUSA-N
MW452.56 g/mol
LogP2.34
Rot. Bonds7

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

8-[6-[2-amino-5-(1-methoxypropan-2-yloxy)benzenecarboximidoyl]pyrimidin-4-yl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one (PubChem CID 123955412) has the molecular formula C24H32N6O3 and a molecular weight of 452.56 g/mol. Its IUPAC name is 8-[6-[2-amino-5-(1-methoxypropan-2-yloxy)benzenecarboximidoyl]pyrimidin-4-yl]-2-methyl-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-methyl-2,8-diazaspiro[4.5]decan-3-one
PubChem CID123955412
Molecular FormulaC24H32N6O3
Molecular Weight452.56 g/mol
Exact Mass452.25
IUPAC Name8-[6-[2-amino-5-(1-methoxypropan-2-yloxy)benzenecarboximidoyl]pyrimidin-4-yl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
SMILES[H]/N=C(/c1cc(N2CCC3(CC2)CC(=O)N(C)C3)ncn1)c1cc(OC(C)COC)ccc1N
InChIInChI=1S/C24H32N6O3/c1-16(13-32-3)33-17-4-5-19(25)18(10-17)23(26)20-11-21(28-15-27-20)30-8-6-24(7-9-30)12-22(31)29(2)14-24/h4-5,10-11,15-16,26H,6-9,12-14,25H2,1-3H3/b26-23+
InChIKeyKXWOBPFOAZEVJJ-WNAAXNPUSA-N
XLogP2.34
TPSA117.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.34
H-Bond Donors ≤ 52
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]-2,8-diazaspiro[4.5]decan-3-one
CID 123885942
4-propan-2-yloxy-2-(6-pyrrolidin-1-ylpyrimidine-4-carboximidoyl)aniline
CID 123143355
4-(1-methylcyclopropyl)oxy-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
CID 123709189
methyl 4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 123322073
1-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperidin-4-ol
CID 123896610
4-(1-methylcyclopropyl)oxy-2-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)aniline
CID 123162749
4-(2-methoxyethoxy)-2-[6-(4-methylsulfanylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
CID 144694466
8-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-1,8-diazaspiro[4.5]decan-2-one
CID 123391746
9-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 123903473
(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
(3R)-1-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 144694465

Frequently Asked Questions

What is the IUPAC name of 8-[6-[2-amino-5-(1-methoxypropan-2-yloxy)benzenecarboximidoyl]pyrimidin-4-yl]-2-methyl-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-methyl-2,8-diazaspiro[4.5]decan-3-one (CID 123955412) is 8-[6-[2-amino-5-(1-methoxypropan-2-yloxy)benzenecarboximidoyl]pyrimidin-4-yl]-2-methyl-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-methyl-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-methyl-2,8-diazaspiro[4.5]decan-3-one is [H]/N=C(/c1cc(N2CCC3(CC2)CC(=O)N(C)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-methyl-2,8-diazaspiro[4.5]decan-3-one?
The InChIKey is KXWOBPFOAZEVJJ-WNAAXNPUSA-N. The full InChI is InChI=1S/C24H32N6O3/c1-16(13-32-3)33-17-4-5-19(25)18(10-17)23(26)20-11-21(28-15-27-20)30-8-6-24(7-9-30)12-22(31)29(2)14-24/h4-5,10-11,15-16,26H,6-9,12-14,25H2,1-3H3/b26-23+.
What are the key properties of 8-[6-[2-amino-5-(1-methoxypropan-2-yloxy)benzenecarboximidoyl]pyrimidin-4-yl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one?
8-[6-[2-amino-5-(1-methoxypropan-2-yloxy)benzenecarboximidoyl]pyrimidin-4-yl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one has a molecular weight of 452.56 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 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-methyl-2,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 123955412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).