8-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-1,8-diazaspiro[4.5]decan-2-one

C23H28N6O2 — CID 123391746

IUPAC8-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-1,8-diazaspiro[4.5]decan-2-one
SMILES[H]/N=C(/c1cc(N2CCC3(CCC(=O)N3)CC2)ncn1)c1cc(OC2(C)CC2)ccc1N
InChIInChI=1S/C23H28N6O2/c1-22(6-7-22)31-15-2-3-17(24)16(12-15)21(25)18-13-19(27-14-26-18)29-10-8-23(9-11-29)5-4-20(30)28-23/h2-3,12-14,25H,4-11,24H2,1H3,(H,28,30)/b25-21+
InChIKeyVNNBUBAAULPPOH-NJNXFGOHSA-N
MW420.52 g/mol
LogP2.66
Rot. Bonds5

About 8-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-1,8-diazaspiro[4.5]decan-2-one

8-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-1,8-diazaspiro[4.5]decan-2-one (PubChem CID 123391746) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 8-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-1,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-1,8-diazaspiro[4.5]decan-2-one
PubChem CID123391746
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name8-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-1,8-diazaspiro[4.5]decan-2-one
SMILES[H]/N=C(/c1cc(N2CCC3(CCC(=O)N3)CC2)ncn1)c1cc(OC2(C)CC2)ccc1N
InChIInChI=1S/C23H28N6O2/c1-22(6-7-22)31-15-2-3-17(24)16(12-15)21(25)18-13-19(27-14-26-18)29-10-8-23(9-11-29)5-4-20(30)28-23/h2-3,12-14,25H,4-11,24H2,1H3,(H,28,30)/b25-21+
InChIKeyVNNBUBAAULPPOH-NJNXFGOHSA-N
XLogP2.66
TPSA117.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(1-methylcyclopropyl)oxy-2-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)aniline
CID 123162749
9-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 123903473
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)-3,4-dimethylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 130414414
4-(1-methylcyclopropyl)oxy-2-[6-(3-methylidene-4-propylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
CID 130414224
2-[6-[4-(2-fluoroethyl)-3-methylidenepiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 130414527
4-(1-ethylcyclopropyl)oxy-2-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
CID 123362799
[4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 123253872
N'-[1-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]azetidin-3-yl]methanimidamide
CID 123781352
2-[6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 123882125
4-(1-methylcyclopropyl)oxy-2-(6-methylpyrimidine-4-carboximidoyl)aniline
CID 165137446

Frequently Asked Questions

What is the IUPAC name of 8-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-1,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-1,8-diazaspiro[4.5]decan-2-one (CID 123391746) is 8-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-1,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-1,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-1,8-diazaspiro[4.5]decan-2-one is [H]/N=C(/c1cc(N2CCC3(CCC(=O)N3)CC2)ncn1)c1cc(OC2(C)CC2)ccc1N.
What is the InChIKey of 8-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-1,8-diazaspiro[4.5]decan-2-one?
The InChIKey is VNNBUBAAULPPOH-NJNXFGOHSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-22(6-7-22)31-15-2-3-17(24)16(12-15)21(25)18-13-19(27-14-26-18)29-10-8-23(9-11-29)5-4-20(30)28-23/h2-3,12-14,25H,4-11,24H2,1H3,(H,28,30)/b25-21+.
What are the key properties of 8-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-1,8-diazaspiro[4.5]decan-2-one?
8-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-1,8-diazaspiro[4.5]decan-2-one has a molecular weight of 420.52 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-1,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 123391746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).