4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(8-methyl-2,8-diazaspiro[3.5]nonan-2-yl)pyrimidine-5-carboximidoyl]aniline;ethyl formate

C28H33Cl2N7O3 — CID 164566089

About 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(8-methyl-2,8-diazaspiro[3.5]nonan-2-yl)pyrimidine-5-carboximidoyl]aniline;ethyl formate

4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(8-methyl-2,8-diazaspiro[3.5]nonan-2-yl)pyrimidine-5-carboximidoyl]aniline;ethyl formate (PubChem CID 164566089) has the molecular formula C28H33Cl2N7O3 and a molecular weight of 586.52 g/mol. Its IUPAC name is 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(8-methyl-2,8-diazaspiro[3.5]nonan-2-yl)pyrimidine-5-carboximidoyl]aniline;ethyl formate.

Molecular Properties

• Compound Name: 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(8-methyl-2,8-diazaspiro[3.5]nonan-2-yl)pyrimidine-5-carboximidoyl]aniline;ethyl formate
• PubChem CID: 164566089
• Molecular Formula: C28H33Cl2N7O3
• Molecular Weight: 586.52 g/mol
• Exact Mass: 585.20
• IUPAC Name: 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(8-methyl-2,8-diazaspiro[3.5]nonan-2-yl)pyrimidine-5-carboximidoyl]aniline;ethyl formate
• SMILES: CCOC=O.[H]/N=C(/c1cnc(N2CC3(CCCN(C)C3)C2)nc1)c1cc(OCc2c(Cl)cncc2Cl)ccc1N
• InChI: InChI=1S/C25H27Cl2N7O.C3H6O2/c1-33-6-2-5-25(13-33)14-34(15-25)24-31-8-16(9-32-24)23(29)18-7-17(3-4-22(18)28)35-12-19-20(26)10-30-11-21(19)27;1-2-5-3-4/h3-4,7-11,29H,2,5-6,12-15,28H2,1H3;3H,2H2,1H3/b29-23-
• InChIKey: SUYIUEIVAKRZIC-MBANDDHJSA-N
• XLogP: 4.47
• TPSA: 130.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.52
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(8-methyl-2,8-diazaspiro[3.5]nonan-2-yl)pyrimidine-5-carboximidoyl]aniline;ethyl formate?

The IUPAC name of 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(8-methyl-2,8-diazaspiro[3.5]nonan-2-yl)pyrimidine-5-carboximidoyl]aniline;ethyl formate (CID 164566089) is 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(8-methyl-2,8-diazaspiro[3.5]nonan-2-yl)pyrimidine-5-carboximidoyl]aniline;ethyl formate.

What is the SMILES notation for 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(8-methyl-2,8-diazaspiro[3.5]nonan-2-yl)pyrimidine-5-carboximidoyl]aniline;ethyl formate?

The canonical SMILES for 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(8-methyl-2,8-diazaspiro[3.5]nonan-2-yl)pyrimidine-5-carboximidoyl]aniline;ethyl formate is CCOC=O.[H]/N=C(/c1cnc(N2CC3(CCCN(C)C3)C2)nc1)c1cc(OCc2c(Cl)cncc2Cl)ccc1N.

What is the InChIKey of 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(8-methyl-2,8-diazaspiro[3.5]nonan-2-yl)pyrimidine-5-carboximidoyl]aniline;ethyl formate?

The InChIKey is SUYIUEIVAKRZIC-MBANDDHJSA-N. The full InChI is InChI=1S/C25H27Cl2N7O.C3H6O2/c1-33-6-2-5-25(13-33)14-34(15-25)24-31-8-16(9-32-24)23(29)18-7-17(3-4-22(18)28)35-12-19-20(26)10-30-11-21(19)27;1-2-5-3-4/h3-4,7-11,29H,2,5-6,12-15,28H2,1H3;3H,2H2,1H3/b29-23-;.

What are the key properties of 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(8-methyl-2,8-diazaspiro[3.5]nonan-2-yl)pyrimidine-5-carboximidoyl]aniline;ethyl formate?

4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(8-methyl-2,8-diazaspiro[3.5]nonan-2-yl)pyrimidine-5-carboximidoyl]aniline;ethyl formate has a molecular weight of 586.52 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3,5-dichloro-4-pyridinyl)methoxy]-2-[2-(8-methyl-2,8-diazaspiro[3.5]nonan-2-yl)pyrimidine-5-carboximidoyl]aniline;ethyl formate is sourced from PubChem (CID 164566089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).