9-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C23H28N6O3 — CID 123903473

IUPAC9-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILES[H]/N=C(/c1cc(N2CCC3(CC2)CNC(=O)CO3)ncn1)c1cc(OC2(C)CC2)ccc1N
InChIInChI=1S/C23H28N6O3/c1-22(4-5-22)32-15-2-3-17(24)16(10-15)21(25)18-11-19(28-14-27-18)29-8-6-23(7-9-29)13-26-20(30)12-31-23/h2-3,10-11,14,25H,4-9,12-13,24H2,1H3,(H,26,30)/b25-21+
InChIKeyRCXIBJIWSSPPDC-NJNXFGOHSA-N
MW436.52 g/mol
LogP1.89
Rot. Bonds5

About 9-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 123903473) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is 9-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID123903473
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name9-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILES[H]/N=C(/c1cc(N2CCC3(CC2)CNC(=O)CO3)ncn1)c1cc(OC2(C)CC2)ccc1N
InChIInChI=1S/C23H28N6O3/c1-22(4-5-22)32-15-2-3-17(24)16(10-15)21(25)18-11-19(28-14-27-18)29-8-6-23(7-9-29)13-26-20(30)12-31-23/h2-3,10-11,14,25H,4-9,12-13,24H2,1H3,(H,26,30)/b25-21+
InChIKeyRCXIBJIWSSPPDC-NJNXFGOHSA-N
XLogP1.89
TPSA126.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 51.89
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-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-1,8-diazaspiro[4.5]decan-2-one
CID 123391746
4-(1-methylcyclopropyl)oxy-2-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)aniline
CID 123162749
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
2-[6-[(3R)-3,5-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 144694996
8-[6-[2-amino-5-(1-methoxypropan-2-yloxy)benzenecarboximidoyl]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one
CID 123885942
2-[6-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 130414414
[4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 123253872
2-[6-[(2R)-2-ethynylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 130414072
4-(1-methylcyclopropyl)oxy-2-[6-(3-methylidene-4-propylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
CID 130414224
4-(1-ethylcyclopropyl)oxy-2-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
CID 123362799
2-[6-[4-(2-fluoroethyl)-3-methylidenepiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 130414527

Frequently Asked Questions

What is the IUPAC name of 9-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 123903473) is 9-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is [H]/N=C(/c1cc(N2CCC3(CC2)CNC(=O)CO3)ncn1)c1cc(OC2(C)CC2)ccc1N.
What is the InChIKey of 9-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is RCXIBJIWSSPPDC-NJNXFGOHSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-22(4-5-22)32-15-2-3-17(24)16(10-15)21(25)18-11-19(28-14-27-18)29-8-6-23(7-9-29)13-26-20(30)12-31-23/h2-3,10-11,14,25H,4-9,12-13,24H2,1H3,(H,26,30)/b25-21+.
What are the key properties of 9-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 436.52 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 123903473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).