6-amino-2-[[6-[butyl(methyl)amino]-2-ethyl-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile;7-fluoro-2-methylazocane

C32H51FN6O — CID 178025946

About 6-amino-2-[[6-[butyl(methyl)amino]-2-ethyl-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile;7-fluoro-2-methylazocane

6-amino-2-[[6-[butyl(methyl)amino]-2-ethyl-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile;7-fluoro-2-methylazocane (PubChem CID 178025946) has the molecular formula C32H51FN6O and a molecular weight of 554.80 g/mol. Its IUPAC name is 6-amino-2-[[6-[butyl(methyl)amino]-2-ethyl-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile;7-fluoro-2-methylazocane.

Molecular Properties

• Compound Name: 6-amino-2-[[6-[butyl(methyl)amino]-2-ethyl-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile;7-fluoro-2-methylazocane
• PubChem CID: 178025946
• Molecular Formula: C32H51FN6O
• Molecular Weight: 554.80 g/mol
• Exact Mass: 554.41
• IUPAC Name: 6-amino-2-[[6-[butyl(methyl)amino]-2-ethyl-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile;7-fluoro-2-methylazocane
• SMILES: CC1CCCCC(F)CN1.CCCCN(C)c1nc(CC)nc(Cc2c(CCC)ccc(N)c2C#N)c1COC
• InChI: InChI=1S/C24H35N5O.C8H16FN/c1-6-9-13-29(4)24-20(16-30-5)22(27-23(8-3)28-24)14-18-17(10-7-2)11-12-21(26)19(18)15-25;1-7-4-2-3-5-8(9)6-10-7/h11-12H,6-10,13-14,16,26H2,1-5H3;7-8,10H,2-6H2,1H3
• InChIKey: SFFOYALBCIXRNM-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 100.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.80
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[6-[butyl(methyl)amino]-2-ethyl-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile;7-fluoro-2-methylazocane?

The IUPAC name of 6-amino-2-[[6-[butyl(methyl)amino]-2-ethyl-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile;7-fluoro-2-methylazocane (CID 178025946) is 6-amino-2-[[6-[butyl(methyl)amino]-2-ethyl-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile;7-fluoro-2-methylazocane.

What is the SMILES notation for 6-amino-2-[[6-[butyl(methyl)amino]-2-ethyl-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile;7-fluoro-2-methylazocane?

The canonical SMILES for 6-amino-2-[[6-[butyl(methyl)amino]-2-ethyl-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile;7-fluoro-2-methylazocane is CC1CCCCC(F)CN1.CCCCN(C)c1nc(CC)nc(Cc2c(CCC)ccc(N)c2C#N)c1COC.

What is the InChIKey of 6-amino-2-[[6-[butyl(methyl)amino]-2-ethyl-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile;7-fluoro-2-methylazocane?

The InChIKey is SFFOYALBCIXRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O.C8H16FN/c1-6-9-13-29(4)24-20(16-30-5)22(27-23(8-3)28-24)14-18-17(10-7-2)11-12-21(26)19(18)15-25;1-7-4-2-3-5-8(9)6-10-7/h11-12H,6-10,13-14,16,26H2,1-5H3;7-8,10H,2-6H2,1H3.

What are the key properties of 6-amino-2-[[6-[butyl(methyl)amino]-2-ethyl-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile;7-fluoro-2-methylazocane?

6-amino-2-[[6-[butyl(methyl)amino]-2-ethyl-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile;7-fluoro-2-methylazocane has a molecular weight of 554.80 g/mol, XLogP of 6.30, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[6-[butyl(methyl)amino]-2-ethyl-5-(methoxymethyl)pyrimidin-4-yl]methyl]-3-propylbenzonitrile;7-fluoro-2-methylazocane is sourced from PubChem (CID 178025946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).